Molecule name stringlengths 9 9 | SMILES stringlengths 22 138 | Caco-2 Permeability Papp A>B float64 0 51.4 |
|---|---|---|
E-0010647 | CN(C)CCCNc1nc(Nc2ccncc2)nc2ccccc12 | 4.16 |
E-0011026 | COc1ccc(Nc2nccc(NCCc3ccncc3)n2)cc1 | 26.39 |
E-0011335 | Cc1ccc(CNc2cc(-c3ccccc3)[nH]c(=O)n2)cc1 | 20.21 |
E-0011365 | COc1cccc(Nc2nc(-c3ccccc3)cs2)c1 | 2.02 |
E-0011366 | COc1ccc(-c2csc(Nc3ccccn3)n2)cc1 | 12.29 |
E-0011648 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2cn1 | 14.28 |
E-0011694 | Fc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc(N2CCOCC2)c1 | 14.8 |
E-0011791 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1 | 1.65 |
E-0011872 | O=C(c1n[nH]c2ccccc12)N1CCC(Nc2ccc(Cl)cc2)CC1 | 25.96 |
E-0011874 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 | 24.23 |
E-0011880 | Fc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 20.19 |
E-0011881 | c1cc2ccc(-n3cc(OCCN4CCCCC4)cn3)cc2cn1 | 29.83 |
E-0011882 | c1cc2ccc(-n3cc(OCCN4CCCCC4)cn3)cc2nn1 | 34.24 |
E-0011883 | CNc1cc2ccncc2cc1-n1cc(OCCN2CCCCC2)cn1 | 13.84 |
E-0011884 | Cc1c2ccncc2cc2c3cc(OCCNC4CCOCC4)ccc3n(C)c12 | 0.82 |
E-0011885 | Cc1c2ccncc2cc2c3cc(OC[C@H](C)NC4CCOCC4)ccc3n(C)c12 | 0.51 |
E-0011888 | Nc1cc(-c2ccccc2)nc2nc(-c3ccccc3)cn12 | 21.16 |
E-0011889 | COC(=O)c1nn(-c2ccccc2)cc1N | 2.3 |
E-0011890 | COC(=O)c1nn(C(C)C)cc1N | 31.75 |
E-0011891 | O=C(c1nn(CCO)c2ccccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 31.5 |
E-0011892 | CN(C)CCn1nc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc21 | 18.27 |
E-0011893 | CN1CCN(c2cccc(Nc3nc(-c4ccc(F)cc4)cs3)c2)CC1 | 2.64 |
E-0011894 | CN(C)CCCOc1ccccc1Nc1nc(-c2ccc(F)cc2)cs1 | 2.56 |
E-0011895 | O=C(c1n[nH]c2ccccc12)N1CCC(Oc2ccccc2Cl)CC1 | 18.23 |
E-0011896 | O=C(c1n[nH]c2ccccc12)N1CCC(Oc2cccc(Cl)c2)CC1 | 9.8 |
E-0011897 | O=C(c1n[nH]c2ccccc12)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1 | 6.91 |
E-0011898 | O=C(c1n[nH]c2ccccc12)N1CC(NCc2ccc(Cl)cc2)C1 | 37.81 |
E-0011899 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccccc2Cl)CC1 | 32.64 |
E-0011900 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2cccc(Cl)c2)CC1 | 32.5 |
E-0011901 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(F)cc2)CC1 | 42.69 |
E-0011908 | Cc1ccc2[nH]nc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2c1 | 4.4 |
E-0011911 | O=C(c1n[nH]c2cc(F)ccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 4.43 |
E-0011913 | COc1ccc2c(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]c2c1 | 8.9 |
E-0011920 | O=C(c1n[nH]c2ncccc12)N1CCC(Oc2ccc(Cl)cc2)CC1 | 27.91 |
E-0011924 | Cc1cc(-c2ccccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 1.25 |
E-0011925 | Cc1cc(-c2ncccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 3.42 |
E-0011927 | Cc1cc(-c2ccncn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12 | 3.75 |
E-0011928 | c1cncc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 38.51 |
E-0011929 | NC(=O)Cc1ccc(Nc2nccc(-c3cccc(C(N)=O)c3)n2)cc1 | 0.66 |
E-0011930 | c1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc(N2CCOCC2)c1 | 25.12 |
E-0011931 | CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncccn4)cc3)n2)CC1 | 36.13 |
E-0011932 | CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1 | 1.68 |
E-0011937 | CN(C)CCOc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1 | 8 |
E-0011938 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CCC4)cc3)CC2)c2cccnc21 | 11.97 |
E-0011939 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(F)C4)cc3)CC2)c2cccnc21 | 20.41 |
E-0011940 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(C(F)(F)F)C4)cc3)CC2)c2cccnc21 | 30.59 |
E-0011941 | Cc1c(N)c(-n2cc(OCCN3CCCCC3)cn2)cc2cnccc12 | 13.56 |
E-0011942 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 17.04 |
E-0011943 | CC(=O)Nc1cccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)c1 | 21.23 |
E-0011944 | Fc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc(N2CCOCC2)c1 | 9.31 |
E-0011945 | NC(=O)Cc1ccc(Nc2nccc(-c3cc(F)cc(N4CCOCC4)c3)n2)cc1 | 17.35 |
E-0011946 | CN1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(CC(N)=O)cc4)n3)c2)CC1 | 11.77 |
E-0011947 | CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncc(-c5ccccc5)cn4)cc3)n2)CC1 | 2.55 |
E-0011948 | CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncc(-c5cccc(F)c5)cn4)cc3)n2)CC1 | 1.53 |
E-0011949 | Cn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 | 39.47 |
E-0011950 | CN(c1ccc(Cl)cc1)C1CCN(C(=O)c2n[nH]c3ccccc23)CC1 | 10.84 |
E-0011951 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)c(F)c2)CC1 | 31.04 |
E-0011952 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)cc2F)CC1 | 33.07 |
E-0011953 | CCCn1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 | 6.27 |
E-0011954 | CC(C)n1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc21 | 9.54 |
E-0011955 | O=C(c1noc2ccccc12)N1CCN(Cc2ccc(Cl)cc2)CC1 | 24.03 |
E-0011956 | O=C(c1nsc2ccccc12)N1CCN(Cc2ccc(Cl)cc2)CC1 | 26.53 |
E-0011971 | COc1ccc2[nH]c3c(=O)n(CC4CCC(=O)NC4)cnc3c2c1 | 2.4 |
E-0011983 | COc1ccc2[nH]c3c(=O)n(CC4CC5(CNC5)C4)cnc3c2c1 | 2.01 |
E-0011988 | COc1ccc2[nH]c3c(=O)n(C[C@@H]4CCCN(C)C4)cnc3c2c1 | 29.94 |
E-0011989 | COc1ccc2[nH]c3c(=O)n(C[C@H]4CCCN(C)C4)cnc3c2c1 | 26.49 |
E-0011991 | COc1ccc2[nH]c3c(=O)n(CCCN4CCCC4)cnc3c2c1 | 31.07 |
E-0012036 | COc1ccc2[nH]c3c(=O)n(CCCN4CCC(OC)CC4)cnc3c2c1 | 32.95 |
E-0012037 | COc1cc2[nH]c3c(=O)n(CCCN4CCCCC4)cnc3c2cc1OC | 14.72 |
E-0012055 | COc1ccc2[nH]c3c(=O)n(CCCN(C)C4CCCCC4)cnc3c2c1 | 32.85 |
E-0012083 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(O)C4)cc3)CC2)c2cccnc21 | 5.58 |
E-0012085 | COc1cc(N)ncc1CCCN(C)CCCn1cnc2c([nH]c3ccccc32)c1=O | 1.5 |
E-0012099 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ccccc45)CC3)cn2)C1 | 29.04 |
E-0012105 | COc1ccc2[nH]c3c(=O)n(CCCN(C)CCCc4cnc(N)cc4OC)cnc3c2c1 | 1.12 |
E-0012110 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)cc2)C1 | 31.83 |
E-0012116 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ccccc45)CC3)cc2)C1 | 27.54 |
E-0012118 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cc5ccccc5n4C)CC3)cc2)C1 | 27.79 |
E-0012129 | COC1CN(Cc2ccc(N3CCN(C(=O)c4cc(-c5ccccc5)n(C)n4)CC3)cc2)C1 | 35.89 |
E-0012133 | COC1CN(Cc2ccc(N3CCN(C(=O)c4c(C)n(C)c5ccccc45)CC3)cc2)C1 | 27.36 |
E-0012135 | COc1cccc2c(C(=O)N3CCN(c4ccc(CN5CC(OC)C5)cc4)CC3)cn(C)c12 | 24.01 |
E-0012136 | COc1ccc2c(c1)c(C(=O)N1CCN(c3ccc(CN4CC(OC)C4)cc3)CC1)cn2C | 28.23 |
E-0012140 | COC1CN(Cc2ccc(N3CCN(C(=O)c4c5ccccc5n5ccccc45)CC3)cc2)C1 | 19.78 |
E-0012145 | COc1ccc2[nH]c3c(=O)n(CCCN4CCCCC4)cnc3c2c1 | 34.83 |
E-0012150 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(C)(O)C4)cc3)CC2)c2cccnc21 | 4.71 |
E-0012151 | COC1(C)CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)cc2)C1 | 22.44 |
E-0012152 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC(CO)C4)cc3)CC2)c2cccnc21 | 1.05 |
E-0012153 | COCC1CN(Cc2ccc(N3CCN(C(=O)c4cn(C)c5ncccc45)CC3)cc2)C1 | 14.39 |
E-0012154 | Cn1cc(C(=O)N2CCN(c3ccc(CN4CC5(CCCCO5)C4)cc3)CC2)c2cccnc21 | 24.97 |
E-0012155 | CN(C)C(=O)Cc1ccc(Nc2nccc(-c3cccc(NS(C)(=O)=O)c3)n2)cc1 | 12.48 |
E-0012156 | CC(C)N1CCN(c2ncn(-c3ccc(Nc4ncc(-c5cccnc5)cn4)cc3)n2)CC1 | 27.82 |
E-0012157 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)c1 | 29.44 |
E-0012158 | CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3cccc(CC(N)=O)c3)n2)c1 | 29.3 |
E-0012159 | CN1CCN(Cc2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2)CC1 | 22.87 |
E-0012160 | Fc1cccc(-c2ccnc(Nc3ccc(CN4CCCCC4)cc3)n2)c1 | 20.29 |
E-0012161 | CN1CCC(Oc2ccc(Nc3nccc(-c4cccc(F)c4)n3)cc2)CC1 | 9.52 |
E-0012162 | c1cc2ccc(-c3ccc(OCCN4CCCCC4)cn3)cc2cn1 | 22.53 |
E-0012163 | O=C(c1n[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)nc2)CC1 | 27.38 |
E-0012164 | O=C(NC1CN(Cc2ccc(Cl)cc2)C1)c1n[nH]c2ccccc12 | 18.99 |
E-0012165 | Cc1ccc(CNc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 | 6.98 |
E-0012166 | Cc1cccc(CNc2nc(-c3ccccc3)cc(=O)[nH]2)c1 | 10.57 |
End of preview. Expand in Data Studio
ExpansionRx-OpenADMET Caco-2 Permeability Papp A>B
Caco-2 Permeability Papp A>B dataset from the ExpansionRx-OpenADMET Blind Challenge [1] [2]. It is intended to be used through scikit-fingerprints library.
The task is to predict Caco-2 Permeability Papp A>B of molecules.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 3773 |
| Recommended split | time |
| Recommended metric | MAE |
References
[1] OpenADMET team "Announcement 1: ExpansionRx-OpenADMET Blind Challenge" https://openadmet.ghost.io/expansionrx-openadmet-blind-challenge/
[2] HuggingFace Hub - ExpansionRx-OpenADMET challenge full dataset https://huggingface.co/datasets/openadmet/openadmet-expansionrx-challenge-data
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