Molecule Name
stringlengths 9
9
| SMILES
stringlengths 22
88
| LogD
float64 -2
5.2
⌀ | KSOL
float64 0
325
⌀ | HLM CLint
float64 0
2.59k
⌀ | MLM CLint
float64 0
10.4k
⌀ | Caco-2 Permeability Papp A>B
float64 0
51.4
⌀ | Caco-2 Permeability Efflux
float64 0.26
106
⌀ | MPPB
float64 0
87.6
⌀ | MBPB
float64 0
99.2
⌀ | MGMB
float64 0
61.8
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|
E-0011635
|
Cc1c2ccnc(C(=O)NCCN)c2cc2c3cc(F)c(F)cc3n(C)c12
| null | null | null | 80.7
| null | null | 0.6
| null | null |
E-0011636
|
Cn1c2ccc(OCCNC3CCOCC3)cc2c2nc3cnccc3nc21
| null | 210
| 16.3
| 452.9
| null | null | 21.1
| null | null |
E-0011637
|
Cc1cc(-n2cccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12
| 3.1
| 33.2
| 10.2
| 1,769.5
| null | null | 0.6
| null | null |
E-0011638
|
Cc1cc(-n2ccnc2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12
| 2.8
| 55.1
| 8.1
| 226.6
| null | null | 1.7
| null | null |
E-0011639
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccccc3nc21
| null | 132
| null | 1,484.7
| null | null | 3.4
| null | null |
E-0011640
|
Cn1c2ccc(OCC3=NCCN3)cc2c2nc3cnccc3cc21
| null | 178
| 13.9
| 642.4
| null | null | 16.7
| null | null |
E-0011641
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc(Cl)c(Cl)cc3nc21
| null | null | null | 49.8
| null | null | 0.4
| null | null |
E-0011642
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2cc(-c3ccncc3)ccc21
| null | 146
| 12.2
| 345.3
| null | null | 4
| null | null |
E-0011643
|
Cn1c2ccc(C(=O)NCCO)cc2c2nc3cnccc3cc21
| null | 134
| 13.7
| 720
| null | null | 10.6
| null | null |
E-0011644
|
Cc1c2ccnc(C(=O)N[C@H](C)CN(C)C)c2cc2c3cc(F)ccc3n(C)c12
| null | 71.1
| null | 1,334.9
| null | null | 6.3
| null | null |
E-0011645
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2ccc(-c3ccncc3)cc21
| null | 106
| 35.5
| 300.3
| null | null | 1.3
| null | null |
E-0011646
|
O=C1CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1
| 2.6
| 61.1
| 2.4
| 527.7
| null | null | 4.8
| null | null |
E-0011647
|
Cn1c(=O)ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21
| 2.8
| 26.1
| 13.3
| 210.3
| null | null | 3.7
| null | null |
E-0011648
|
c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2cn1
| 3.3
| 49
| 20
| 1,447.9
| 14.28
| 0.41
| 2.8
| 0.6
| null |
E-0011649
|
C[C@H](N)COc1ccc2c(c1)c1cc3ccccc3nc1n2C
| null | 126
| null | 248.4
| null | null | 2.5
| null | null |
E-0011650
|
Cc1c2ccncc2cc2c3cc(Oc4cccnc4)ccc3n(C)c12
| null | null | 213.7
| 893.9
| null | null | 0.1
| null | null |
E-0011651
|
Cn1c2ccc(OCC(N)=O)cc2c2cc3ccncc3nc21
| null | 4.69
| 84.4
| 976.8
| null | null | 12.9
| null | null |
E-0011652
|
Cc1c2ccncc2cc2c3ccccc3n(CCN(C)C)c12
| null | 121
| 93.5
| 1,419.5
| null | null | 1.3
| null | null |
E-0011653
|
Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)c(F)cc3n(C)c12
| null | 8.16
| 10.3
| 590.4
| null | null | 0.9
| null | null |
E-0011654
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3ccncc3nc21
| null | 123
| 35.3
| 1,295.3
| null | null | 6.7
| null | null |
E-0011655
|
CN1CCN=C1COc1ccc2c(c1)c1cc3ccccc3nc1n2C
| null | 114
| null | 2,503.9
| null | null | 0.8
| null | null |
E-0011656
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc(F)c(F)cc3nc21
| null | 114
| 19.3
| 306.1
| null | null | 2.2
| null | null |
E-0011657
|
Cc1c2ccncc2cc2c3cc(Oc4ccc(N)nc4)ccc3n(C)c12
| null | null | 78.9
| 1,298.2
| null | null | null | null | null |
E-0011658
|
CN1C(=O)CCc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21
| 2.9
| 99.8
| 9
| 1,377.7
| null | null | 4.5
| null | null |
E-0011659
|
COc1ccc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2n1
| 4.4
| 50
| 17.2
| 172.8
| null | null | 0.5
| null | null |
E-0011660
|
c1cc(OCCN2CCCCC2)cc(-c2ccc3ccnnc3c2)c1
| 2.4
| 107
| 36.9
| 1,081.1
| null | null | 11
| null | null |
E-0011661
|
c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)nc2cn1
| 2.5
| 102
| 11.8
| 500
| null | null | 18.9
| null | null |
E-0011662
|
O=C1Cc2ccc(-c3ccc(O)cc3)cc2N1
| 2.5
| 94.2
| 41.2
| 364
| null | null | 4.7
| null | null |
E-0011663
|
Oc1ccc(-c2ccc3ccncc3c2)cc1
| 3.6
| 0.907
| 72.8
| 1,409.5
| null | null | 1.1
| null | null |
E-0011664
|
O=C1Cc2ccc(-c3cccc(O)c3)cc2N1
| 2.5
| 80.4
| 88.8
| 2,271
| null | null | 5.5
| null | null |
E-0011665
|
CN1C(=O)Cc2ccc(-c3cccc(O)c3)cc21
| 2.6
| 73
| 128
| 2,282.9
| null | null | 4.3
| null | null |
E-0011666
|
Oc1cccc(-c2ccc3ccncc3c2)c1
| 3.6
| 10.2
| 98.6
| 1,433.7
| null | null | 1.7
| null | null |
E-0011667
|
COc1ccccc1Nc1nc(-c2ccc(F)cc2)cs1
| null | 1.38
| 103
| 1,894.8
| null | null | 0.1
| null | null |
E-0011668
|
CN(C)c1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1
| null | 0.43
| 84.8
| 4,090.6
| null | null | 0
| null | null |
E-0011669
|
COc1cc(Nc2nccc(=O)[nH]2)cc(OC)c1
| 1.3
| 94.1
| 22
| 1,559.2
| null | null | 27.3
| null | null |
E-0011670
|
COc1cccc(Nc2nccc(=O)[nH]2)c1
| 1.1
| 103
| 15.5
| 691
| null | null | 41.1
| null | null |
E-0011671
|
Cc1cccc(Nc2nccc(=O)[nH]2)c1
| 1.5
| 97.4
| 21.4
| 666.4
| null | null | 30.1
| null | null |
E-0011672
|
Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(F)ccc3n(C)c12
| null | 27.9
| null | 597.5
| null | null | 1.9
| null | null |
E-0011673
|
COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCCCC1
| null | 138
| 44.6
| 1,088.5
| null | null | 0.2
| null | null |
E-0011674
|
Cc1c2ccncc2cc2c3ccccc3n(CC3=NCCN3)c12
| null | 193
| 25.6
| 205.9
| null | null | 19.9
| null | null |
E-0011675
|
Cc1c2ccncc2cc2c3ccccc3n(CCN3CCCCC3)c12
| null | 145
| 46.8
| 1,019.7
| null | null | 0.2
| null | null |
E-0011676
|
Cc1c2ccncc2cc2c3ccccc3n(CCN3CCOCC3)c12
| null | 145
| 60.3
| 1,083.4
| null | null | 1.5
| null | null |
E-0011677
|
Cn1c2ccc(OCCN)cc2c2nc3cnccc3nc21
| null | 146
| 15
| 266
| null | null | 32.8
| null | null |
E-0011678
|
Cn1c2ccc(OCCN3CCOCC3)cc2c2cc3cnccc3nc21
| null | 116
| 23.6
| 1,400.4
| null | null | 5.3
| null | null |
E-0011679
|
C[C@H](N)COc1ccc2c(c1)c1cc3ccncc3nc1n2C
| null | 179
| 14.5
| 279
| null | null | 19
| null | null |
E-0011694
|
Fc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc(N2CCOCC2)c1
| 4
| 0.13
| 127.6
| 3,063.2
| 14.8
| 0.7
| 0.6
| 0.22
| null |
E-0011695
|
O=C1Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2N1
| 2.5
| 75
| 5.1
| 91.9
| null | null | 8.2
| null | null |
E-0011696
|
CN1C(=O)Cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc21
| 2.6
| 85
| 6.9
| 881.9
| null | null | 5.2
| null | null |
E-0011697
|
O=C1Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc2N1
| 2.5
| 74.8
| 6.9
| 186.2
| null | null | 12.4
| null | null |
E-0011698
|
c1cc2ccc(-c3ccc(OCCN4CCCCC4)cc3)cc2nn1
| 2.4
| 91.8
| 15
| 649.4
| null | null | 9.1
| null | null |
E-0011699
|
c1cc(OCCN2CCCCC2)cc(-c2ccc3ccncc3c2)c1
| 3.5
| 70.2
| 95.2
| 1,150.7
| null | null | 3.1
| null | null |
E-0011700
|
CN1C(=O)Cc2ccc(-c3ccc(O)cc3)cc21
| 2.6
| 6.34
| 56.8
| 570.3
| null | null | 2.7
| null | null |
E-0011701
|
Fc1ccc(-c2csc(Nc3ccc4ccccc4c3)n2)cc1
| null | 0.404
| 257.7
| 373.7
| null | null | 0
| null | null |
E-0011702
|
Fc1ccc(-c2csc(Nc3ccncc3)n2)cc1
| 4.2
| 2.27
| 620.8
| 264
| null | null | 1.8
| null | null |
E-0011703
|
COc1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
| null | 0.0616
| 375.7
| 1,608.8
| null | null | 0.2
| null | null |
E-0011704
|
CN(C)c1ccccc1Nc1nc(-c2ccc(F)cc2)cs1
| null | null | 114.6
| 2,771.7
| null | null | 0
| null | null |
E-0011705
|
CN(C)c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1
| null | null | 185.6
| 1,234.3
| null | null | 0
| null | null |
E-0011706
|
Nc1ccnc2cc(-c3ccccc3)nn12
| 3
| 103
| 659.3
| 2,141.8
| null | null | 4.5
| null | null |
E-0011753
|
COc1ccc2c(c1)c1cc3cnccc3c(C)c1n2CCN1CCOCC1
| null | 116
| 138.6
| 1,379.9
| null | null | 0.9
| null | null |
E-0011754
|
CNCCOc1ccc2c(c1)c1nc3cnccc3nc1n2C
| null | 193
| null | 492.4
| null | null | 36.8
| null | null |
E-0011755
|
CNCCOc1ccc2c(c1)c1cc3cnccc3c(C)c1n2C
| null | 231
| 9.2
| 204.3
| null | null | 4
| null | null |
E-0011756
|
C[C@H](N)COc1ccc2c(c1)c1cc3cnccc3nc1n2C
| null | 171
| null | 343.6
| null | null | 18.7
| null | null |
E-0011757
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2cc3cnccc3nc21
| null | 204
| 17.9
| 1,032.7
| null | null | 7.9
| null | null |
E-0011758
|
Cc1cc(-c2nccs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12
| 3.3
| 43.3
| 9.6
| 1,273.3
| null | null | 0.1
| null | null |
E-0011759
|
CN1C(=O)Cc2ccc(-c3cccc(OCCN4CCCCC4)c3)cc21
| 2.2
| 78.4
| 15.2
| 814.4
| null | null | 6.7
| null | null |
E-0011760
|
Cc1cc(C2(C#N)CC2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12
| 2.8
| 47.1
| 6.5
| 1,260.2
| null | null | 0.8
| null | null |
E-0011761
|
Cc1cc(C#N)cc2c3cc(OCCN4CCCCC4)ccc3n(C)c12
| 3.3
| 50
| 25.9
| 1,145.5
| null | null | 1.3
| null | null |
E-0011762
|
O=c1ccnc(Nc2cc(Cl)cc(Cl)c2)[nH]1
| 2.6
| 81.3
| 52.7
| 1,341.7
| null | null | 0.2
| null | null |
E-0011763
|
O=c1ccnc(Nc2cccc(Cl)c2)[nH]1
| 1.7
| 82.6
| 27.6
| 587.2
| null | null | 13.4
| null | null |
E-0011764
|
CN1CCN=C1COc1ccc2c(c1)c1cc3ccncc3nc1n2C
| null | 174
| 15.8
| 388.9
| null | null | 14.1
| null | null |
E-0011765
|
Cn1c2ccc(OCCN3CCCCC3)cc2c2nc3cc4c(cc3nc21)OCO4
| null | 145
| 13.9
| 254.4
| null | null | 1.7
| null | null |
E-0011766
|
Cn1c2ccc(OCC(N)=O)cc2c2cc3cnccc3nc21
| null | 131
| 55.1
| 2,447.6
| null | null | 5.1
| null | null |
E-0011791
|
CS(=O)(=O)Nc1cccc(-c2ccnc(Nc3ccc(CC(N)=O)cc3)n2)c1
| 1.7
| 6.94
| 18.6
| 708.9
| 1.65
| 23.6
| null | null | null |
E-0011802
|
Cc1cc(C#N)cc2c3cc(Oc4ccnc(N)c4)ccc3n(C)c12
| 4.3
| 1.39
| 73.1
| 572.8
| null | null | 0.1
| null | null |
E-0011803
|
COCCNC(=O)c1ccc2c(c1)c1cc(C#N)cc(C)c1n2C
| 3.1
| 2.48
| 163.1
| 753.7
| null | null | 2
| null | null |
E-0011804
|
COc1cc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc(OC)c1
| 4
| 1.6
| 76.8
| 315.8
| null | null | 0.2
| null | null |
E-0011805
|
Nc1cc(C2CC2)nc2cc(-c3ccccc3)nn12
| 3.8
| 8.2
| 276.9
| 776
| null | null | 1.2
| null | null |
E-0011806
|
COc1ccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)cc1
| 4.8
| 0.1
| 22.7
| 169.2
| null | null | 0
| null | null |
E-0011807
|
COc1cccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)c1
| 3.8
| 0.5
| 43.3
| 314.9
| null | null | 0.1
| null | null |
E-0011808
|
COC(=O)c1n[nH]cc1Nc1ccccc1
| 1.5
| 74.3
| 382
| 1,096.3
| null | null | 21.1
| null | null |
E-0011833
|
CC(C)c1cc(N)n2nc(-c3ccccc3)cc2n1
| 3.9
| 17.1
| 295.9
| 4,604.6
| null | null | null | null | null |
E-0011834
|
C#Cc1cc(N)n2nc(-c3ccccc3)cc2n1
| 3.2
| 33
| 165
| 1,488
| null | null | null | null | null |
E-0011835
|
COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N)n2n1
| 4.5
| 0.146
| 48
| 1,041.1
| null | null | null | null | null |
E-0011836
|
COC(=O)c1nn(Cc2ccccc2)cc1N
| 1.1
| 100
| 8.2
| 46.7
| null | null | null | null | null |
E-0011837
|
COC(=O)c1c(N)cnn1Cc1ccccc1
| 1.7
| 93
| 19.8
| 91.2
| null | null | null | null | null |
E-0011838
|
Cc1cc(-c2cnccn2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12
| 2.8
| 78.6
| 9.2
| 1,125.1
| null | null | null | null | null |
E-0011839
|
Cc1cc(-c2cncs2)cc2c3cc(OCCCN4CCCC4)ccc3n(C)c12
| 3.3
| 64.1
| 10.2
| 532.2
| null | null | null | null | null |
E-0011840
|
Cc1cc(C#N)cc2c3cc(OCCNC4CCC(F)(F)CC4)ccc3n(C)c12
| 3.9
| 5.7
| 56.5
| 1,019.4
| null | null | null | null | null |
E-0011841
|
Cc1c2ccncc2cc2c3cc(OCC4CNC4)ccc3n(C)c12
| 1.1
| 58.2
| 4.3
| 212
| null | null | null | null | null |
E-0011842
|
Cc1c2ccncc2cc2c3cc(OC4CCNC4)ccc3n(C)c12
| 1.7
| 67.8
| 3.2
| 374.5
| null | null | null | null | null |
E-0011863
|
COC(=O)c1n[nH]cc1N(C)C
| 0.2
| 68.7
| 8.2
| 38.4
| null | null | null | null | null |
E-0011864
|
Fc1ccc(-c2csc(Nc3cccc(N4CCOCC4)c3)n2)cc1
| null | 0.14
| 220.8
| 1,413.3
| null | null | null | null | null |
E-0011865
|
Nc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12
| 5
| 0.46
| 26.6
| 74.6
| null | null | null | null | null |
E-0011866
|
CCCc1cc(N)n2nc(-c3ccccc3)cc2n1
| 4.1
| 6.49
| 245.1
| 4,504.6
| null | null | null | null | null |
E-0011867
|
CN(C)c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12
| 5
| 0.61
| 114.3
| 2,393.7
| null | null | null | null | null |
E-0011868
|
Cc1cc2nc(-c3ccccc3)cc(N)n2n1
| 3.1
| 29.6
| 277.8
| 2,133.6
| null | null | null | null | null |
E-0011869
|
COc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1
| 4.9
| 0.02
| 932.1
| 257.8
| null | null | null | null | null |
E-0011870
|
COc1cccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)c1
| 4.1
| 0.02
| 50.4
| 600.6
| null | null | null | null | null |
E-0011871
|
OCCNc1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn12
| 4.3
| 0.93
| 41
| 376.8
| null | null | null | null | null |
E-0011872
|
O=C(c1n[nH]c2ccccc12)N1CCC(Nc2ccc(Cl)cc2)CC1
| 3.8
| 0.39
| 8.9
| 166.2
| 25.96
| 0.9
| null | null | null |
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