smiles stringlengths 6 104 | problems stringlengths 398 650 | solutions stringclasses 2
values | id int64 0 215 |
|---|---|---|---|
Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3 with these properties — BCUT2D_MRLOW=-0.59, ATSC2pe=2.66, BCUT2D_MWHI=17.29, BCUTse-1h=3.77, MinAbsPartialCharge=0.34 — and consider physicochemical data (M... | Yes | 0 |
CN(CC(O)CO)N=O | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CN(CC(O)CO)N=O, features (BCUTse-1l: 2.59, BCUTdv-1h: 6.04, BCUT2D_MRHI: 4.54, BCUTse-1h: 3.74, BCUTi-1h: 14.66), and physicochemical properties (MW 134.135, logP -1.0472, TPSA 73.13, HBD 2, HBA 4, rotatable bonds 4, Fsp3 1.0, aromatic rings... | Yes | 1 |
O=[N+]([O-])c1ccc(OC2CO2)cc1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=[N+]([O-])c1ccc(OC2CO2)cc1 with features MinAbsPartialCharge=0.27, BCUT2D_MRHI=5.36, BCUTdv-1h=7.00, BCUTse-1h=3.76, BCUT2D_MWHI=16.76 and physicochemical properties MW 181.14699999999996, logP 1.3298999999999999, TPSA 64.9,... | Yes | 2 |
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 with features BCUTdv-1h=7.01, ATSC2pe=6.79, BCUT2D_MWHI=35.50, BCUTi-1h=17.43, MinEStateIndex=-4.61 and physicochemical properties MW 310.74699999999996, logP 3.3625000000000007, TPSA 58... | No | 3 |
Cc1ccc2c(ccc3ccccc32)c1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1ccc2c(ccc3ccccc32)c1 with these properties — MinEStateIndex=1.31, BCUT2D_MRLOW=1.51, BCUT2D_MWHI=14.03, BCUTi-1h=11.64, BCUTse-1l=2.38 — and consider physicochemical data (MW 192.261, logP 4... | Yes | 4 |
OC[PH](CO)(CO)CO | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: OC[PH](CO)(CO)CO and properties BCUT2D_MWHI=nan, BCUT2D_MWLOW=nan, MinAbsPartialCharge=nan, BCUTi-1h=13.63, RPCG=nan, is this compound mutagenic, take into consideration th... | No | 5 |
C/C=C/c1ccc(OC)cc1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES C/C=C/c1ccc(OC)cc1 with these properties — BCUTs-1l=1.52, AATSC1c=-0.00, ATSC2pe=-0.30, BCUTse-1l=2.43, BCUTi-1h=13.63 — and consider physicochemical data (MW 148.20499999999998, logP 2.7283000... | No | 6 |
c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31 with features ATSC2pe=-0.65, BCUTdv-1h=4.25, BCUT2D_MWLOW=9.78, MinEStateIndex=0.50, BalabanJ=1.55 and physicochemical properties MW 308.384, logP 4.418600000000003, TPSA 43.88, HBD... | Yes | 7 |
COc1nsc2cccc([N+](=O)[O-])c12 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: COc1nsc2cccc([N+](=O)[O-])c12 and properties BCUT2D_MWLOW=10.21, AATSC1c=-0.01, BCUT2D_MRHI=7.13, BCUTse-1h=3.76, BCUTi-1h=14.59, is this compound mutagenic, take into cons... | Yes | 8 |
CC(C)=CCC1CCCC1=O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(C)=CCC1CCCC1=O and properties BCUTs-1l=1.23, RPCG=0.20, AATSC1c=-0.00, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physico... | No | 9 |
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC with these properties — BCUT2D_MWLOW=10.07, AATSC1c=-0.01, BCUTse-1h=3.72, ATSC2pe=1.26, BCUTi-1h=13.64 — and consider physicochemical data (MW 514.857... | No | 10 |
CCOC(=O)N(CC)N=O | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCOC(=O)N(CC)N=O with these properties — BCUTs-1l=1.46, BCUTdv-1h=6.04, RPCG=0.42, BCUTse-1h=3.74, BCUTi-1h=14.66 — and consider physicochemical data (MW 146.146, logP 1.1462, TPSA 58.97, HBD 0... | Yes | 11 |
CCCCCCN(N=O)C(N)=O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCCCN(N=O)C(N)=O and properties MinAbsPartialCharge=0.34, BCUTdv-1h=6.04, BCUTs-1l=1.32, BCUTse-1h=3.74, BCUTi-1h=14.66, is this compound mutagenic, take into considerati... | Yes | 12 |
O=C(C(=O)c1ccccc1)c1ccccc1 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(C(=O)c1ccccc1)c1ccccc1, features (VSA_EState5: -0.93, MinAbsPartialCharge: 0.23, BCUT2D_MRHI: 6.49, BCUTse-1l: 2.44, BCUTi-1h: 13.64), and physicochemical properties (MW 210.232, logP 2.752200000000001, TPSA 34.14, HBD 0, HBA 2, rotatabl... | No | 13 |
Cc1ccccc1OCC1CO1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: Cc1ccccc1OCC1CO1 and properties BalabanJ=1.96, BCUTse-1l=2.44, ATSC2pe=-0.85, BCUTs-1l=1.25, BCUT2D_MWHI=16.60, is this compound mutagenic, take into consideration the phys... | Yes | 14 |
Oc1c(Cl)cccc1Cl | The checks if a compound causes genetic mutations (mutagenicity). For molecule Oc1c(Cl)cccc1Cl with feature values (BCUT2D_MWHI: 35.50, BCUT2D_MRLOW: 0.48, BCUTs-1l: 1.29, BCUTse-1l: 2.44, BCUTi-1h: 13.62) and physicochemical properties (MW 163.003, logP 2.699, TPSA 20.23, HBD 1, HBA 1, rotatable bonds 0, Fsp3 0.0, ar... | No | 15 |
Nc1ccccc1SCSc1ccccc1N | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES Nc1ccccc1SCSc1ccccc1N, features (qed: 0.50, RPCG: 0.11, MaxAbsPartialCharge: 0.40, BCUTi-1h: 14.54, MinEStateIndex: 0.83), and physicochemical properties (MW 262.403, logP 3.6929000000000016, TPSA 52.04, HBD 2, HBA 4, rotatable bonds 4, Fsp3... | Yes | 16 |
Cc1ccncc1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Cc1ccncc1 with features BCUTs-1l=1.53, BCUTse-1l=2.46, AATSC1c=-0.00, BCUT2D_MWHI=14.60, BCUT2D_MRHI=5.05 and physicochemical properties MW 93.12899999999999, logP 1.39002, TPSA 12.89, HBD 0, HBA 1, rotatable bonds 0, Fsp3 0.1... | No | 17 |
CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C with these properties — BCUTse-1l=2.44, ATSC2pe=2.66, BCUT2D_MWHI=17.29, BCUTse-1h=3.77, BCUT2D_MWLOW=9.89 — and consider physicochemical data (MW 236.22299999999... | Yes | 18 |
Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 with features AATSC1c=-0.01, MaxAbsPartialCharge=0.40, BCUT2D_MWHI=16.63, BCUTse-1h=3.76, BCUTi-1h=14.59 and physicochemical properties MW 226.235, logP 2.7482000000000006, TPSA 69.16, HBD... | Yes | 19 |
c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21 with features BCUT2D_MWHI=15.15, BalabanJ=1.94, MinEStateIndex=0.51, BCUTdv-1h=4.28, BCUT2D_MWLOW=9.83 and physicochemical properties MW 243.309, logP 4.205800000000003, TPSA 21.94, HBD 1, HBA ... | Yes | 20 |
Cc1ccc2ccccc2c1[N+](=O)[O-] | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1ccc2ccccc2c1[N+](=O)[O-] with these properties — BCUTdv-1h=7.00, BCUTs-1l=1.38, BCUT2D_MWHI=16.63, BalabanJ=2.90, BCUTse-1h=3.76 — and consider physicochemical data (MW 187.19799999999998, l... | Yes | 21 |
CC(C)(C)c1ccc(OC[C@H]2CO2)cc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(C)(C)c1ccc(OC[C@H]2CO2)cc1 and properties BCUT2D_MWLOW=9.87, BalabanJ=1.96, BCUTi-1h=13.63, ATSC2pe=-0.40, BCUT2D_MWHI=16.60, is this compound mutagenic, take into consi... | Yes | 22 |
COc1ccc(CNC(=O)C(C)Br)cc1 | The checks if a compound causes genetic mutations (mutagenicity). For molecule COc1ccc(CNC(=O)C(C)Br)cc1 with feature values (BCUTs-1l: 1.02, qed: 0.85, RPCG: 0.16, BCUT2D_MWHI: 79.92, ATSC2pe: -0.07) and physicochemical properties (MW 272.142, logP 2.0947999999999998, TPSA 38.33, HBD 1, HBA 2, rotatable bonds 4, Fsp3... | Yes | 23 |
ClCc1cccc(CCl)c1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug ClCc1cccc(CCl)c1 with features BCUT2D_MRLOW=1.32, BCUTse-1l=2.44, BCUTs-1h=2.25, AATSC1c=-0.00, BCUTi-1h=12.98 and physicochemical properties MW 175.058, logP 3.164200000000002, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 2, Fsp3 ... | No | 24 |
CC1=CC[C@H]2C[C@@H]1C2(C)C | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC1=CC[C@H]2C[C@@H]1C2(C)C with features BCUTdv-1h=4.06, ATSC2pe=0.22, BCUT2D_MRHI=5.21, BCUT2D_MWHI=14.54, BCUTi-1h=11.55 and physicochemical properties MW 136.238, logP 2.9987000000000013, TPSA 0.0, HBD 0, HBA 0, rotatable b... | No | 25 |
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2, features (MaxAbsPartialCharge: 0.28, BCUTse-1h: 3.76, BCUT2D_MWHI: 16.63, BCUT2D_MRHI: 6.26, BCUTse-1l: 2.37), and physicochemical properties (MW 299.32900000000006, logP 5.451600000000003, TPSA... | Yes | 26 |
CCCCN(N=O)/C(C=O)=N/O | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CCCCN(N=O)/C(C=O)=N/O, features (qed: 0.17, MaxAbsPartialCharge: 0.41, BCUT2D_MRHI: 6.26, BCUTse-1h: 3.74, BCUTi-1h: 14.66), and physicochemical properties (MW 173.172, logP 0.7565000000000002, TPSA 82.33, HBD 1, HBA 5, rotatable bonds 5, Fs... | Yes | 27 |
Cc1ccc(NN=NCc2ccccc2)cc1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Cc1ccc(NN=NCc2ccccc2)cc1 with features BCUTs-1l=1.43, BCUTse-1l=2.44, MinEStateIndex=0.60, AATSC1c=-0.00, BCUTi-1h=14.76 and physicochemical properties MW 225.29500000000007, logP 3.9743200000000023, TPSA 36.75, HBD 1, HBA 2, ... | Yes | 28 |
CN(C)NC(=O)CCC(=O)O | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CN(C)NC(=O)CCC(=O)O with features BCUT2D_MWLOW=10.29, MaxAbsPartialCharge=0.48, BCUTs-1l=1.37, ATSC2pe=1.02, BCUTi-1h=14.64 and physicochemical properties MW 160.173, logP -0.556, TPSA 69.64, HBD 2, HBA 3, rotatable bonds 4, F... | No | 29 |
Cc1c2ccccc2c(CO)c2ccccc12 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: Cc1c2ccccc2c(CO)c2ccccc12 and properties BCUT2D_MWLOW=9.93, BCUTdv-1h=5.00, RPCG=0.21, BCUTi-1h=13.62, BCUTse-1l=2.38, is this compound mutagenic, take into consideration t... | Yes | 30 |
CC(=O)c1ccccc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(=O)c1ccccc1 and properties BCUT2D_MWLOW=10.15, BalabanJ=2.98, BCUTse-1l=2.44, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the ... | No | 31 |
CN(C)CCOC(c1ccccc1)c1ccccc1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CN(C)CCOC(c1ccccc1)c1ccccc1 with features AATSC1c=-0.00, BCUTs-1l=1.27, qed=0.78, BCUTse-1l=2.43, BCUT2D_MRHI=5.29 and physicochemical properties MW 255.36100000000002, logP 3.3542000000000023, TPSA 12.47, HBD 0, HBA 2, rotata... | No | 32 |
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4 | The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4 with feature values (AATSC1c: -0.01, MinEStateIndex: -1.01, BCUT2D_MWHI: 16.63, BCUT2D_MRHI: 6.25, BCUTse-1l: 2.37) and physicochemical properties (MW 331.327, logP 3.913300000000002, TPSA... | Yes | 33 |
O=[N+]([O-])C(Cl)(Cl)Cl | The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])C(Cl)(Cl)Cl with feature values (RPCG: 0.85, BCUTi-1h: 14.59, BCUT2D_MRHI: 6.65, BCUTse-1h: 3.76, AvgIpc: 1.31) and physicochemical properties (MW 164.37500000000003, logP 1.5908, TPSA 43.14, HBD 0, HBA 2, rotatable bonds 0, Fsp... | Yes | 34 |
COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl, features (ATSC2pe: -0.42, BCUT2D_MRHI: 6.28, BCUT2D_MWHI: 35.50, BCUTse-1h: 3.76, BCUTi-1h: 14.60), and physicochemical properties (MW 235.627, logP 0.452, TPSA 90.42, HBD 1, HBA 6, rotatable bonds 5, Fs... | Yes | 35 |
O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1 with features BCUTdv-1h=7.01, MaxAbsPartialCharge=0.29, BCUTse-1l=2.44, BCUTse-1h=3.76, BCUTi-1h=14.60 and physicochemical properties MW 294.004, logP 2.1076, TPSA 86.28, HBD 0, HBA 4, rot... | Yes | 36 |
O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2 and properties BCUTdv-1h=7.01, BCUT2D_MWLOW=10.20, BCUTse-1l=2.44, BCUTi-1h=14.60, BCUT2D_MWHI=16.63, is this compound muta... | Yes | 37 |
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 with features BCUTs-1l=1.24, MaxAbsPartialCharge=0.51, ATSC2pe=1.19, BCUTi-1h=13.64, MinAbsPartialCharge=0.34 and physicochemical properties MW 322.401, logP 3.290800000000003, TPSA 86.99, ... | No | 38 |
Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O with these properties — MinAbsPartialCharge=0.23, MaxAbsPartialCharge=0.29, BCUTi-1h=13.64, BCUT2D_MWLOW=9.87, BCUTse-1l=2.38 — and consider physicochemical... | Yes | 39 |
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C with features BCUT2D_MWLOW=9.94, BCUT2D_MRHI=4.75, BCUTdv-1h=6.11, BCUT2D_MWHI=17.22, BCUTse-1h=3.77 and physicochemical properties MW 290.444, logP 4.817200000000005, TPSA 36.92, HBD 0, HB... | No | 40 |
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3 and properties BCUTdv-1h=6.04, ATSC2pe=2.19, BalabanJ=2.13, BCUTse-1h=3.73, MaxAbsPartialCharge=0.49, is this compound mutagenic... | Yes | 41 |
Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1 with features BCUTse-1l=2.44, MaxAbsPartialCharge=0.40, BCUT2D_MWHI=15.13, BCUTi-1h=14.74, RPCG=0.06 and physicochemical properties MW 346.39800000000014, logP 4.846200000000002, TPSA... | Yes | 42 |
OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 | The checks if a compound causes genetic mutations (mutagenicity). For molecule OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 with feature values (BCUTse-1l: 2.43, BCUTdv-1h: 5.04, BCUTs-1l: 1.26, BCUT2D_MRHI: 5.25, BalabanJ: 1.58) and physicochemical properties (MW 292.382, logP 3.401900000000002, TPSA 38.05, HBD 1, HBA 3, rotatab... | No | 43 |
O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O | The checks if a compound causes genetic mutations (mutagenicity). For molecule O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O with feature values (BCUT2D_MWHI: 35.50, BCUTse-1l: 2.43, ATSC2pe: 1.50, BCUTs-1l: 1.30, MinAbsPartialCharge: 0.34) and physicochemical properties (MW 291.69, logP 3.4800000000000013, TPSA 86.63000000000001... | No | 44 |
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1, features (MinEStateIndex: -2.98, BCUTse-1h: 3.77, ATSC2pe: 1.86, BCUT2D_MWHI: 32.23, BCUTi-1h: 14.64), and physicochemical properties (MW 287.297, logP 0.6406000000000001, TPSA 106.02, HBD 0, HBA 7,... | Yes | 45 |
O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1 | The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1 with feature values (MaxAbsPartialCharge: 0.39, BCUTdv-1h: 7.01, BCUT2D_MWHI: 16.63, BalabanJ: 1.67, BCUTi-1h: 14.60) and physicochemical properties (MW 387.348, logP 2.2939, TP... | Yes | 46 |
CCOP(=S)(OCC(C)C)SCCl | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCOP(=S)(OCC(C)C)SCCl and properties BCUT2D_MWHI=35.50, BCUT2D_MWLOW=10.25, BalabanJ=3.99, MinAbsPartialCharge=0.25, BCUTi-1h=13.63, is this compound mutagenic, take into c... | No | 47 |
CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1 with these properties — BCUT2D_MWLOW=9.91, qed=0.86, ATSC2pe=-1.75, VSA_EState5=2.07, RPCG=0.07 — and consider physicochemical data (MW 371.43300... | No | 48 |
CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1 and properties MaxAbsPartialCharge=0.33, BCUT2D_MWLOW=10.20, ATSC2pe=1.93, BCUTdv-1h=6.03, BCUTse-1l=2.44, is this compound mutagenic,... | Yes | 49 |
c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12, features (BCUT2D_MRHI: 6.17, RPCG: 0.08, BCUT2D_MRLOW: 1.73, BCUTi-1h: 11.64, BCUTse-1l: 2.40), and physicochemical properties (MW 252.31599999999997, logP 5.640400000000003, TPSA 0.0, HBD 0, HBA 0, rotata... | Yes | 50 |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 with these properties — BCUTs-1l=1.32, AATSC1c=-0.04, MaxAbsPartialCharge=0.50, BCUTse-1l=2.38, MinAbsPartialCharge=0.34 — and consider physicochemica... | No | 51 |
ClC(Cl)(Cl)[C@@H]1CO1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES ClC(Cl)(Cl)[C@@H]1CO1 with these properties — BCUTse-1h=3.68, BCUTs-1l=1.07, BCUT2D_MRHI=6.68, BCUTi-1h=13.63, BCUT2D_MWHI=35.58 — and consider physicochemical data (MW 161.415, logP 1.75539999... | Yes | 52 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC, features (BCUT2D_MRHI: 5.55, VSA_EState5: 2.23, BCUTse-1l: 2.44, ATSC2pe: -0.31, qed: 0.85), and physicochemical properties (MW 290.32300000000004, logP 1.2575999999999998, TPSA 105.51, HBD 2, HBA 7, rotatabl... | No | 53 |
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 with these properties — BCUTse-1l=2.44, BCUT2D_MWLOW=9.97, BalabanJ=1.42, ATSC2pe=-0.60, BCUT2D_MWHI=16.61 — and consider physicochemical data (MW 303.358,... | No | 54 |
CCCCSCCC(N)C(=O)O | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CCCCSCCC(N)C(=O)O with features BCUT2D_MWHI=32.17, BCUT2D_MWLOW=10.24, MaxAbsPartialCharge=0.48, BCUTse-1h=3.71, ATSC2pe=1.06 and physicochemical properties MW 191.296, logP 1.3216999999999999, TPSA 63.32000000000001, HBD 2, H... | No | 55 |
Clc1cc(Cl)c(Cl)c(Cl)c1Cl | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Clc1cc(Cl)c(Cl)c(Cl)c1Cl with these properties — BCUTs-1h=2.12, AATSC1c=-0.00, BCUTs-1l=1.26, BCUTse-1l=2.44, BCUTi-1h=12.98 — and consider physicochemical data (MW 250.339, logP 4.9536, TPSA 0... | No | 56 |
CC(N)C(O)c1ccccc1 | The checks if a compound causes genetic mutations (mutagenicity). For molecule CC(N)C(O)c1ccccc1 with feature values (qed: 0.66, ATSC2pe: -0.14, BCUTse-1l: 2.44, BCUTdv-1h: 5.01, BCUT2D_MRHI: 5.18) and physicochemical properties (MW 151.20899999999997, logP 1.0672000000000001, TPSA 46.25, HBD 2, HBA 2, rotatable bonds... | No | 57 |
Clc1ccccc1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Clc1ccccc1 with these properties — ATSC2pe=-0.05, BCUTs-1l=1.30, AATSC1c=-0.00, BCUTse-1l=2.45, BCUTi-1h=12.97 — and consider physicochemical data (MW 112.55899999999997, logP 2.34, TPSA 0.0, H... | No | 58 |
CCCCN(N)CCCC | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CCCCN(N)CCCC, features (BCUTi-1l: 11.09, MinEStateIndex: 1.05, BCUT2D_MWHI: 15.39, BCUT2D_MRHI: 4.47, BCUTi-1h: 14.65), and physicochemical properties (MW 144.262, logP 1.7623, TPSA 29.259999999999998, HBD 1, HBA 2, rotatable bonds 6, Fsp3 1... | No | 59 |
O=C(O)CCCOc1ccc(Cl)cc1Cl | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(O)CCCOc1ccc(Cl)cc1Cl, features (BCUTse-1h: 3.71, BCUT2D_MWHI: 35.50, BCUTse-1l: 2.44, BCUTi-1h: 13.64, BCUTs-1l: 1.30), and physicochemical properties (MW 249.09300000000002, logP 3.237000000000002, TPSA 46.53, HBD 1, HBA 2, rotatable bo... | No | 60 |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cccc(C(=O)O)c1[N+](=O)[O-] with these properties — BCUTdv-1h=7.00, MinEStateIndex=-1.28, BCUT2D_MWHI=16.63, MinAbsPartialCharge=0.34, BCUTse-1h=3.76 — and consider physicochemical data (MW 1... | Yes | 61 |
CCCC=O | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CCCC=O with features BCUTse-1l=2.57, AvgIpc=1.41, BCUTse-1h=3.70, BCUT2D_MWHI=16.13, BCUTi-1h=13.64 and physicochemical properties MW 72.107, logP 0.9854, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 2, Fsp3 0.75, aromatic rings ... | No | 62 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21 and properties BCUTs-1l=1.36, BalabanJ=2.26, MaxAbsPartialCharge=0.51, BCUT2D_MWLOW=9.81, ATSC2pe=-1.44, is this compound mutag... | Yes | 63 |
CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2, features (RPCG: 0.20, BCUTse-1h: 3.70, MaxAbsPartialCharge: 0.51, BCUT2D_MRHI: 6.19, BCUTse-1l: 2.40), and physicochemical properties (MW 275.307, logP 4.151200000000002, TPSA 49.33, HBD 2, HBA 2, rota... | Yes | 64 |
CC(=O)Cl | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(=O)Cl with these properties — BCUT2D_MWHI=35.50, MATS2pe=0.50, BCUTi-1h=13.64, AvgIpc=0.81, BCUTs-1l=1.31 — and consider physicochemical data (MW 78.498, logP 0.7717, TPSA 17.07, HBD 0, HBA ... | No | 65 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F, features (BalabanJ: 2.43, BCUTdv-1h: 7.01, BCUT2D_MWHI: 19.41, MinEStateIndex: -4.92, BCUTi-1h: 17.43), and physicochemical properties (MW 296.20099999999996, logP -0.8039000000000001, TPSA 104.5500... | Yes | 66 |
CCCCCl | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCCCCl with these properties — MaxAbsPartialCharge=0.13, BCUT2D_MWHI=35.50, BCUT2D_MRHI=6.17, BCUTs-1l=1.27, BCUTi-1h=12.97 — and consider physicochemical data (MW 92.56899999999999, logP 2.025... | No | 67 |
COc1ccc2c(CBr)cc(=O)oc2c1 | The checks if a compound causes genetic mutations (mutagenicity). For molecule COc1ccc2c(CBr)cc(=O)oc2c1 with feature values (VSA_EState5: 0.68, qed: 0.62, MinAbsPartialCharge: 0.34, BCUT2D_MWLOW: 10.13, MaxAbsPartialCharge: 0.50) and physicochemical properties (MW 269.094, logP 2.6965000000000012, TPSA 39.44, HBD 0, ... | No | 68 |
c1ccc(OCC2CO2)cc1 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES c1ccc(OCC2CO2)cc1, features (BalabanJ: 1.85, MATS2pe: -0.26, ATSC2pe: -1.14, BCUTs-1l: 1.25, BCUT2D_MWHI: 16.60), and physicochemical properties (MW 150.177, logP 1.4641999999999997, TPSA 21.759999999999998, HBD 0, HBA 2, rotatable bonds 3, ... | Yes | 69 |
C=C(C)C(=O)OCCC | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES C=C(C)C(=O)OCCC, features (BCUTs-1l: 1.39, BCUTse-1h: 3.71, ATSC2pe: 1.07, MinAbsPartialCharge: 0.33, BCUTi-1h: 13.64), and physicochemical properties (MW 128.17099999999996, logP 1.5157, TPSA 26.3, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.57... | No | 70 |
CSCC(NC(=O)C(C)(C)SC)C(=O)O | The checks if a compound causes genetic mutations (mutagenicity). For molecule CSCC(NC(=O)C(C)(C)SC)C(=O)O with feature values (VSA_EState5: -0.85, MinAbsPartialCharge: 0.33, BCUT2D_MWHI: 32.17, ATSC2pe: 2.22, BCUT2D_MWLOW: 10.15) and physicochemical properties (MW 251.373, logP 1.0603999999999998, TPSA 66.4, HBD 2, H... | No | 71 |
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC and properties BCUTs-1l=1.22, BCUT2D_MWLOW=10.00, BCUTse-1h=3.72, ATSC2pe=1.65, BCUTi-1h=13.64, is this compound mutagenic, take in... | No | 72 |
C=CC(=O)OCC(C)(C)C | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=CC(=O)OCC(C)(C)C and properties MinEStateIndex=-0.35, MinAbsPartialCharge=0.33, BCUTse-1h=3.71, ATSC2pe=1.23, BCUTi-1h=13.64, is this compound mutagenic, take into consid... | No | 73 |
O=C(Cl)c1cccc([N+](=O)[O-])c1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C(Cl)c1cccc([N+](=O)[O-])c1 with these properties — MaxAbsPartialCharge=0.28, BCUT2D_MRHI=6.67, BCUTse-1l=2.44, AATSC1c=-0.00, BCUTse-1h=3.76 — and consider physicochemical data (MW 185.56599... | Yes | 74 |
C=Cc1ccccc1Cl | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=Cc1ccccc1Cl and properties BCUTs-1l=1.30, AATSC1c=-0.00, BCUTse-1l=2.43, BCUT2D_MWLOW=10.21, BCUTi-1h=12.97, is this compound mutagenic, take into consideration the physi... | No | 75 |
Cc1cnc(S)nc1O | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES Cc1cnc(S)nc1O, features (BalabanJ: 3.17, BCUT2D_MRHI: 7.80, BCUT2D_MWLOW: 10.38, MinEStateIndex: -0.00, BCUTse-1l: 2.49), and physicochemical properties (MW 142.18300000000002, logP 0.7793199999999998, TPSA 46.010000000000005, HBD 2, HBA 4, ... | No | 76 |
CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC with these properties — BCUTse-1l=2.43, BCUT2D_MWHI=33.10, MinAbsPartialCharge=0.32, ATSC2pe=2.21, BCUTi-1h=13.65 — and consider physicochemical data (M... | No | 77 |
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 with features AATSC1c=-0.02, BCUTs-1l=1.43, BCUT2D_MWHI=16.65, BCUTse-1h=3.76, BCUTi-1h=14.64 and physicochemical properties MW 264.19699999999995, logP 0.7385999999999999, TPSA 11... | Yes | 78 |
O=C(OCc1ccccc1)c1ccccc1O | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C(OCc1ccccc1)c1ccccc1O with these properties — BCUTse-1l=2.44, BCUT2D_MWLOW=10.18, BCUTs-1l=1.43, MinAbsPartialCharge=0.34, BCUTi-1h=13.64 — and consider physicochemical data (MW 228.24699999... | No | 79 |
O=[N+]([O-])c1ccc2c[nH]nc2c1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=[N+]([O-])c1ccc2c[nH]nc2c1 with features BCUTdv-1h=7.00, MaxAbsPartialCharge=0.28, BCUT2D_MWHI=16.63, BCUTse-1h=3.76, BCUTi-1h=14.69 and physicochemical properties MW 163.13599999999997, logP 1.4710999999999999, TPSA 71.82, ... | Yes | 80 |
O=C1CCc2c1ccc1c2ccc2ccccc21 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C1CCc2c1ccc1c2ccc2ccccc21 with these properties — BCUT2D_MRHI=6.13, RPCG=0.19, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, BCUTse-1l=2.38 — and consider physicochemical data (MW 232.282, logP 4.121900... | Yes | 81 |
O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1, features (BCUTdv-1h: 7.00, BCUTse-1h: 3.76, BCUT2D_MWHI: 16.65, BCUT2D_MWLOW: 10.12, BCUTi-1h: 14.59), and physicochemical properties (MW 259.217, logP 3.056400000000001, TPSA 93.58, HBD 1, HBA 4, ... | Yes | 82 |
O=C(/N=c1\sn(C(=O)c2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-] | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=C(/N=c1\sn(C(=O)c2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-] with features BCUTse-1h=3.76, VSA_EState5=-1.82, MaxAbsPartialCharge=0.28, ATSC2pe=2.72, BCUTi-1h=14.60 and physicochemical properties MW 493.... | Yes | 83 |
C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 | The checks if a compound causes genetic mutations (mutagenicity). For molecule C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 with feature values (MinAbsPartialCharge: 0.25, BCUTse-1h: 3.70, BCUTse-1l: 2.43, BCUT2D_MWLOW: 10.03, MaxAbsPartialCharge: 0.51) and physicochemical properties (MW 328.4120000000001, logP 2.... | No | 84 |
CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2 with these properties — qed=0.52, BCUT2D_MWHI=35.50, BCUT2D_MRHI=7.99, ATSC2pe=-0.50, BCUTi-1h=14.69 — and consider physicochemical data (MW 387.936... | Yes | 85 |
COC(=O)c1ccccc1N | The checks if a compound causes genetic mutations (mutagenicity). For molecule COC(=O)c1ccccc1N with feature values (MaxAbsPartialCharge: 0.47, BCUTse-1h: 3.71, BCUTse-1l: 2.44, BCUT2D_MWLOW: 10.17, MinAbsPartialCharge: 0.34) and physicochemical properties (MW 151.16499999999996, logP 1.0554, TPSA 52.32, HBD 1, HBA 3,... | No | 86 |
CC1OC1C | The checks if a compound causes genetic mutations (mutagenicity). For molecule CC1OC1C with feature values (ATSC2pe: -0.12, BCUT2D_MRHI: 4.73, BCUT2D_MWHI: 16.59, BCUTs-1l: 1.22, BCUTi-1h: 13.63) and physicochemical properties (MW 72.107, logP 0.7936, TPSA 12.53, HBD 0, HBA 1, rotatable bonds 0, Fsp3 1.0, aromatic rin... | Yes | 87 |
Nc1ccc(-c2ccccc2)cc1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Nc1ccc(-c2ccccc2)cc1 with features RPCG=0.17, BCUTdv-1h=4.14, BCUT2D_MRLOW=1.61, MaxAbsPartialCharge=0.40, MinEStateIndex=0.81 and physicochemical properties MW 169.227, logP 2.9358000000000013, TPSA 26.02, HBD 1, HBA 1, rotat... | Yes | 88 |
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@H]12 | The checks if a compound causes genetic mutations (mutagenicity). For molecule C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@H]12 with feature values (BalabanJ: 2.08, MinAbsPartialCharge: 0.33, ATSC2pe: 1.10, BCUT2D_MWLOW: 9.67, BCUTi-1h: 13.64) and physicochemical properties (MW 262.305, logP 1.246299... | No | 89 |
COC1=CC=CC=CC1 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COC1=CC=CC=CC1, features (MinEStateIndex: 0.91, ATSC2pe: -0.45, BCUTs-1l: 1.42, BCUT2D_MRHI: 5.19, BCUTi-1h: 13.63), and physicochemical properties (MW 122.16699999999997, logP 2.0328, TPSA 9.23, HBD 0, HBA 1, rotatable bonds 1, Fsp3 0.25, a... | Yes | 90 |
CC(C)Nc1nc(N)nc(Cl)n1 | The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC(C)Nc1nc(N)nc(Cl)n1, features (BCUT2D_MWHI: 35.50, MinEStateIndex: 0.10, RPCG: 0.16, ATSC2pe: 3.00, BCUTs-1l: 1.29), and physicochemical properties (MW 187.63400000000001, logP 0.9275, TPSA 76.72, HBD 2, HBA 5, rotatable bonds 2, Fsp3 0.5,... | No | 91 |
CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC with features BCUTs-1l=1.22, BCUT2D_MWLOW=10.00, BCUTse-1h=3.72, ATSC2pe=1.65, BCUTi-1h=13.64 and physicochemical properties MW 426.68200000000024, logP 7.626400000000009, TPSA... | No | 92 |
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O and properties BCUT2D_MWHI=16.59, MaxAbsPartialCharge=0.48, ATSC2pe=5.84, BCUTse-1h... | No | 93 |
COP(=O)(OC)OC=C(Cl)Cl | The checks if a compound causes genetic mutations (mutagenicity). For molecule COP(=O)(OC)OC=C(Cl)Cl with feature values (BalabanJ: 4.10, BCUTse-1h: 3.72, ATSC2pe: 2.67, AATSC1c: -0.04, RPCG: 0.40) and physicochemical properties (MW 220.976, logP 2.6804000000000006, TPSA 44.760000000000005, HBD 0, HBA 4, rotatable bon... | Yes | 94 |
O=C1CCCCCCCCCCCC(=O)OCCO1 | Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=C1CCCCCCCCCCCC(=O)OCCO1 with features RPCG=0.16, MinEStateIndex=-0.18, BCUTs-1l=1.31, ATSC2pe=1.41, BCUTi-1h=13.64 and physicochemical properties MW 270.3689999999999, logP 3.377500000000002, TPSA 52.60000000000001, HBD 0, H... | No | 95 |
FC(F)(F)c1ccc(CCl)cc1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES FC(F)(F)c1ccc(CCl)cc1 with these properties — ATSC2pe=5.03, BalabanJ=2.93, BCUTse-1l=2.44, BCUTi-1h=17.43, MinEStateIndex=-4.26 — and consider physicochemical data (MW 194.583, logP 3.444200000... | No | 96 |
CC(C)(C)c1cc(C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | The checks if a compound causes genetic mutations (mutagenicity). For molecule CC(C)(C)c1cc(C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O with feature values (MATS2pe: 0.23, qed: 0.46, BCUTs-1l: 1.18, ATSC2pe: 1.89, BCUTi-1h: 13.62) and physicochemical properties (MW 436.6800000000002, logP 8.458200000000005, TPS... | No | 97 |
Nc1ccc(O)cc1 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Nc1ccc(O)cc1 with these properties — RPCG=0.29, BCUTdv-1h=5.01, qed=0.38, BCUTse-1l=2.44, BCUT2D_MRHI=5.40 — and consider physicochemical data (MW 109.12799999999999, logP 0.9743999999999999, T... | No | 98 |
CC(C)C(=O)Nc1snc2cc(Cl)ccc12 | Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(C)C(=O)Nc1snc2cc(Cl)ccc12 with these properties — MATS2pe=0.22, BCUT2D_MWHI=35.50, qed=0.89, MinEStateIndex=-0.04, ATSC2pe=1.12 — and consider physicochemical data (MW 254.742, logP 3.544200... | No | 99 |
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