smiles
stringlengths 8
834
| logS
float64 -11.48
2
| molecule_chembl_id
stringlengths 7
13
| assay_description
stringlengths 18
165
| MW
float64 78.1
5.11k
| LogP
float64 -23.67
12
| TPSA
float64 0
2.16k
| Complexity
float64 0
1
|
|---|---|---|---|---|---|---|---|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| -5.144086 |
CHEMBL65
|
Aqueous solubility of compound
| 348.358 | 2.0796 | 81.42 | 0.25 |
CCC(Cc1ccc(C(=O)NCc2ccccc2Br)cc1)C(=O)O
| -3.425969 |
CHEMBL3764672
|
Solubility of the compound in water by microplate reader analysis
| 390.277 | 4.0324 | 66.4 | 0.263158 |
C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)ncn5C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
| -4.39794 |
CHEMBL5291208
|
Aqueous solubility of compound in pH 6.8
| 526.044 | 5.59984 | 84.63 | 0.310345 |
CS(=O)(=O)[O-].C[N+](C)(C)CCOC(=O)Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
| -2.162448 |
CHEMBL298046
|
Solubility in water at 4.4 pH
| 595.98 | 3.6068 | 140.76 | 0.347826 |
CN(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
| -4 |
CHEMBL462363
|
Aqueous solubility of the compound
| 692.782 | 4.1783 | 124.17 | 0.375 |
O=c1cc(-c2ccccc2O)n2nc(C3CC3)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
| -4.537602 |
CHEMBL5086528
|
Solubility in water
| 412.276 | 5.2464 | 70.39 | 0.142857 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2
| -4.217978 |
CHEMBL398387
|
Aqueous solubility at pH 6.5
| 396.451 | 1.2645 | 136.46 | 0.4 |
COC(=O)[C@@H](N)CCC(=O)Nc1ccc(COC2=C(C#N)[C@H](O)[C@]3(C)C4=CC(=O)[C@@H]5[C@@H]6CC(C)(C)CC[C@]6(C(=O)OC)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)cc1
| -4.938225 |
CHEMBL4083511
|
Solubility of compound in saline at 100 uM at pH 7.4 by HPLC analysis
| 771.996 | 6.93428 | 178.04 | 0.666667 |
O=C1Nc2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
| -5.683949 |
CHEMBL4529394
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 200 uM incubated for 1 hr under shaking condition by UV spectra analysis
| 386.402 | 2.4172 | 78.09 | 0.45 |
CCCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1
| -3.636388 |
CHEMBL2181207
|
Aqueous solubility of the compound in water at pH 3 after 24 hrs
| 352.869 | 5.2268 | 40.19 | 0.25 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4860327
|
Solubility of the compound in bis-tris propane at pH 7 by UPLC analysis
| 4,399.003 | -18.51773 | 1,793.95 | 0.639175 |
O=C1COc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2N1
| -4.838274 |
CHEMBL4172937
|
Solubility in pH 6.8 buffer
| 358.325 | 2.1411 | 88.1 | 0.222222 |
N#Cc1ccc(-c2ccnc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)cc1
| -4.298002 |
CHEMBL1629760
|
Solubility of the compound in water at pH 7.0 by HPLC
| 377.36 | 2.70278 | 116.1 | 0.210526 |
CC(C)[C@H](N)C(=O)Oc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)C31
| -4.36642 |
CHEMBL4878334
|
Solubility of the compound in double distilled water
| 418.497 | 3.2035 | 91.66 | 0.333333 |
CC(C)(C)c1nc2nc(S)nc(O)c2cc1-c1ccc(Cl)cc1
| -6.362803 |
CHEMBL382592
|
Aqueous solubility at pH 6.8 and 25 degC
| 345.855 | 4.637 | 58.9 | 0.235294 |
CNC(=O)c1ccc(-c2ccc(=O)n(Cc3cccc(Nc4ncc(-c5cnn(C)c5)cn4)c3)n2)cc1F
| -5.69897 |
CHEMBL3758464
|
Solubility of compound in TRIS buffer by nephelometric analysis in presence of 0.1% BSA
| 510.533 | 3.3914 | 119.62 | 0.111111 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(CN(CC)CC)cc2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
| -4.019379 |
CHEMBL537863
|
Solubility in phosphate buffer at pH 7.4
| 648.292 | 9.0266 | 88.49 | 0.432432 |
Cc1nc2c(n1CCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1C2=O.[I-]
| -3.975514 |
CHEMBL5208190
|
Aqueous solubility of compound at pH 7.4 measured after 24 hrs
| 726.639 | 4.69572 | 51.96 | 0.25641 |
O=C(N[C@H]1CC[C@@H](C(O)CC2c3ccccc3-c3cncn32)CC1)c1ccccc1
| -4.251812 |
CHEMBL4550278
|
Aqueous solubility of the compound at pH 7.4
| 401.51 | 4.1927 | 67.15 | 0.36 |
CCc1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1
| -4 |
CHEMBL2420615
|
Aqueous solubility of the compound in buffer by turbidometric analysis
| 297.318 | 0.6032 | 82.67 | 0.266667 |
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CC3)c2s1
| -5.30103 |
CHEMBL3114217
|
Aqueous solubility in phosphate buffer at pH 7.4
| 369.45 | 3.0714 | 88.91 | 0.333333 |
CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCO2.Cl
| -1.731658 |
CHEMBL4288408
|
Solubility of the compound in water at 10 mg measured after 24 hrs by HPLC method
| 425.878 | 5.5998 | 21.7 | 0.272727 |
Fc1ccc2c(c1)ncc1c(CNCc3ccccc3)cc(-c3ccccc3F)n12
| -4.91126 |
CHEMBL4126965
|
Solubility of the compound in water at 500 ug/mL by HPLC method
| 399.444 | 5.7225 | 29.33 | 0.08 |
CC(=O)Nc1cc(Nc2cc(Nc3cn(CCO)cn3)n3ncc(C#N)c3n2)ccc1C
| -4.080922 |
CHEMBL2409187
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 431.46 | 2.5438 | 145.19 | 0.190476 |
COCC(O)CN1C(=O)c2c3c(c(O)c(=O)n2C12CCC1CC12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
| -3.910095 |
CHEMBL4071787
|
Aqueous solubility of the compound at pH 7
| 531.968 | 2.0907 | 112.31 | 0.5 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(C(F)(F)F)cc3)n1)C2
| -4.924638 |
CHEMBL1632268
|
Solubility of the compound in water at pH 7.0 by HPLC
| 420.347 | 3.8499 | 92.31 | 0.263158 |
CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
| -4.154902 |
CHEMBL4102019
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 433.518 | 6.004 | 35.58 | 0.458333 |
Cn1cc(-n2cnc3c(NCc4nc5cc(F)c(F)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
| -6.09691 |
CHEMBL4856716
|
Solubility in phosphate buffered saline at pH 7.4
| 466.456 | 2.1522 | 114.6 | 0.285714 |
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2cccc(Cl)c2)CC1
| -6.154902 |
CHEMBL4225274
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 411.855 | 5.1449 | 44.37 | 0.35 |
Cc1cc(C#N)ccc1-c1ccnc(NCc2n[nH]c(-c3ccccc3)c2Cl)c1
| -5.677781 |
CHEMBL2147023
|
Solubility of the compound in distilled water at pH 7.4
| 399.885 | 5.5843 | 77.39 | 0.086957 |
CN(CC(=O)O)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
| -7.356547 |
CHEMBL351629
|
Aqueous solubility (20 degree C)
| 388.225 | 3.0517 | 91.24 | 0.125 |
Nc1ccc(Cc2ccc(N)cc2)cc1
| 0.702745 |
CHEMBL85728
|
Solubility in water
| 198.269 | 2.4418 | 52.04 | 0.076923 |
C[C@@H]1[C@@H](N(C)C)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
| -3.589572 |
CHEMBL422620
|
Solubility (buffer pH 7.4)
| 377.391 | 2.4515 | 65.78 | 0.473684 |
CCN(C(=O)Cn1c(=O)oc2ccc(-c3ccncc3)cc21)c1ccccc1
| -5.271158 |
CHEMBL2442942
|
Solubility of the compound at pH 7.4 by HPLC analysis
| 373.412 | 3.7096 | 68.34 | 0.136364 |
CCOC(=O)CCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
| -3.395859 |
CHEMBL379193
|
Solubility at pH 7.4
| 522.49 | 1.7188 | 175.37 | 0.190476 |
Cn1c(-c2ccc(C(F)(F)F)cn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
| -5.898096 |
CHEMBL1778756
|
Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shaking flask method
| 632.683 | 7.5517 | 113.32 | 0.314286 |
CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCN(CC)CC)cc2)n(CCC)c1=O
| -3.0846 |
CHEMBL4289660
|
Solubility of compound in water after over night incubation by UV spectroscopic method
| 581.762 | 2.8594 | 106.63 | 0.612903 |
O=C(CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O)Cc1ccccc1
| -2.407938 |
CHEMBL4240352
|
Aqueous solubility of the compound incubated for 72 hrs under shaking condition by HPLC method
| 434.898 | 5.2292 | 58.53 | 0.16 |
Cc1cc(CCC#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1COC(=O)C1CC1
| -5.466911 |
CHEMBL3808993
|
Aqueous solubility in pH 7.4 phosphate buffer at 10 mg/ml after 4 hrs by by UV-HPLC method
| 480.568 | 6.2026 | 121.16 | 0.275862 |
Cc1cc(-c2cnn3c(NC[C@H]4C[C@](C)(O)C4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
| -5.132683 |
CHEMBL4438979
|
Solubility of the compound at pH 7.4
| 488.636 | 4.52432 | 103.58 | 0.535714 |
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
| -4.619789 |
CHEMBL580
|
Solubility of the compound in 0.1 M phosphate buffer at 600 uM at pH 7.4 after 24 hrs by LC/MS/MS analysis
| 321.163 | 3.1013 | 61.69 | 0.066667 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccoc1
| -4.823909 |
CHEMBL4438575
|
Solubility of the compound in citrate phosphate buffer saline at pH 7 after 18 hrs by UV detection based assay
| 431.467 | 4.86578 | 86.34 | 0.24 |
COc1cc2c(Nc3ccc(F)c(Cl)c3)c(C(N)=O)cnc2cc1OCCNC1CC1
| -3.420216 |
CHEMBL521255
|
Equilibrium solubility at pH 7.4 in phosphate buffer
| 444.894 | 4.0092 | 98.5 | 0.272727 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2c1COC2
| -5.143615 |
CHEMBL4570398
|
Aqueous solubility of the compound at pH at 7.4 by HPLC analysis
| 456.55 | 4.25912 | 96.19 | 0.384615 |
CN(C)C(=O)Cc1ccc2ccccc2c1
| -3.72689 |
CHEMBL5204906
|
Aqueous solubility of the compound at pH 6.8 incubated for 24 hrs under shaking condition by LC-UV analysis
| 213.28 | 2.4705 | 20.31 | 0.214286 |
O=C1N[C@@H]2C(=C[C@H](O)[C@H]3OP(=O)(O)O[C@H]32)c2cc3c(c(O)c21)OCO3
| -1.965228 |
CHEMBL451715
|
Aqueous solubility of the compound
| 369.222 | -0.1248 | 143.78 | 0.357143 |
Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@]3(C)C(=O)N[C@H]3CCCNC3)cc2c1
| -3.567031 |
CHEMBL4646979
|
Solubility of the compound in aqueous buffer at pH 7.4 using dried sample
| 523.659 | 2.15372 | 123.4 | 0.407407 |
COc1ccccc1[C@@H](O)c1cc(Cl)cc(OCCCO)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
| -3.148347 |
CHEMBL1819578
|
Aqueous solubility of the compound in buffer at pH 6.8
| 619.155 | 4.674 | 136.84 | 0.53125 |
CN(Cc1nnc(-c2ccco2)o1)Cc1ccccc1Cl
| -3.051151 |
CHEMBL4227752
|
Aqueous solubility of the compound at pH 7.4
| 303.749 | 3.615 | 55.3 | 0.2 |
c1csc(-c2nnc(COc3ccc4c(c3)OCO4)o2)c1
| -4.225181 |
CHEMBL1468284
|
Aqueous solubility of the compound at pH 7.4
| 302.311 | 3.1058 | 66.61 | 0.142857 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)[nH]c2ccccc12
| -4.02226 |
CHEMBL566654
|
Aqueous solubility at pH 7.4
| 389.459 | 3.29722 | 90.12 | 0.227273 |
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)c1ccc(Cl)cc1Cl
| -6 |
CHEMBL1209585
|
Solubility of the compound at pH 7.4
| 427.397 | 4.889 | 49.41 | 0.4 |
O=C(N[C@H]1C[C@@H](O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1
| -5 |
CHEMBL3929432
|
Solubility of the compound in phosphate buffer by high throughput method
| 403.36 | 3.694 | 84.34 | 0.25 |
CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
| -3.980123 |
CHEMBL3417525
|
Aqueous equilibrium solubility of the compound in crystalline form in citric acid/disodium phosphate buffer at pH 6.8 after 24 hrs of rotation by HPLC analysis
| 458.526 | 2.7765 | 128.85 | 0.333333 |
O=c1c2c([nH]c3c(Cl)cccc13)CCCC2
| -3.970616 |
CHEMBL1802889
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 233.698 | 3.0603 | 32.86 | 0.307692 |
O=S1(=O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
| -5.522879 |
CHEMBL3265033
|
Solubility of compound at pH 7.4
| 459.535 | 3.251 | 108.28 | 0.173913 |
CN1CCCN(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)C1=O
| -3.815309 |
CHEMBL5181501
|
Solubility of compound at pH 7.4
| 397.414 | 2.0723 | 87.89 | 0.368421 |
C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
| -2.995689 |
CHEMBL3609580
|
Aqueous solubility of the compound in water
| 366.345 | 0.5385 | 123.5 | 0.411765 |
CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccco1
| -4.221779 |
CHEMBL481172
|
Aqueous solubility of the compound
| 469.925 | 3.4733 | 100.85 | 0.25 |
CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1cccc2ccoc12.Cl
| -1.725546 |
CHEMBL3814743
|
Aqueous solubility of the compound by HPLC method
| 382.718 | 6.3066 | 16.38 | 0.157895 |
O=C1CCCCN1c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
| -4.744727 |
CHEMBL5176064
|
Solubility of compound at pH 7.4
| 409.421 | 2.5211 | 100.21 | 0.333333 |
NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cnn(CCO)c3)ncc2Cl)[C@H]2C=C[C@@H]1C2
| -4.154902 |
CHEMBL2071270
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs by chemiluminescent nitrogen detection
| 389.847 | 1.1503 | 130.98 | 0.411765 |
CCCCCCCCCCCCCC(=O)OCCN(CCN(CCOC(=O)CCCCCCCCCCCCC)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
| -4.823909 |
CHEMBL96989
|
Aqueous solubility of the compound
| 915.176 | 6.0746 | 248.9 | 0.826087 |
CC(C)Oc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
| -4.574166 |
CHEMBL1808986
|
Aqueous solubility of the compound at pH 7.4
| 562.675 | 3.44 | 125.05 | 0.413793 |
CN1C(=O)CCC1c1cc2[nH]c(-c3ccccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
| -3.847712 |
CHEMBL4067028
|
Solubility of the compound at pH 7
| 462.531 | 4.114 | 105.25 | 0.208333 |
COC(=O)c1ccc(/C=N/N(C)C(=O)c2ccc(N(C)C)cc2)cc1
| -5.853872 |
CHEMBL3765039
|
Aqueous solubility of the compound in buffer at pH 7.4 after 24 hrs by spectrophotometric method
| 339.395 | 2.6453 | 62.21 | 0.210526 |
CC(C)OC(=O)OC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.652149 |
CHEMBL1818728
|
Aqueous solubility of the compound in 0.2 M phosphate buffer at pH 7.4 after 4 hrs by HPLC method
| 448.899 | 5.1792 | 88.13 | 0.347826 |
CCCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
| -3.598269 |
CHEMBL2402366
|
Aqueous solubility of the compound at pH 7.4
| 301.358 | 1.37838 | 117.23 | 0.538462 |
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| -3.994882 |
CHEMBL6966
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 454.611 | 5.09308 | 63.95 | 0.518519 |
COc1ccc2c(c1)[nH]c(=N)c1c3cc(OC)ccc3cn21
| -1.879426 |
CHEMBL3416411
|
Solubility in water at 25 degC sonicated for 10 mins by HPLC method
| 293.326 | 3.07047 | 62.51 | 0.117647 |
Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1
| -2.371387 |
CHEMBL2206921
|
Equilibrium solubility of the compound in phosphate buffered saline after 48 to 72 hrs
| 470.346 | 2.48792 | 151.91 | 0.1875 |
O=C(Nc1ccc(-c2ccc(F)cn2)cc1)c1cc2sc(NCCN3CCOCC3)nc2s1
| -5.803667 |
CHEMBL5267910
|
Solubility of the compound at pH 7.4
| 483.594 | 4.5553 | 79.38 | 0.26087 |
CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
| -4.769551 |
CHEMBL4790618
|
Aqueous solubility of the compound at pH 7
| 422.55 | 4.9299 | 66.48 | 0.208333 |
CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(C)c(C)c23)C1=O
| -5.89279 |
CHEMBL3904118
|
Solubility of the compound in distilled water kept in shaker for 1 hr
| 370.459 | 3.67864 | 75.19 | 0.176471 |
Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
| -3.777095 |
CHEMBL2181786
|
Solubility in phosphate buffer at pH 7.2 after 24 hrs by shake flask method
| 550.659 | 6.1428 | 113.32 | 0.272727 |
O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1
| -5.09691 |
CHEMBL3741943
|
Solubility of compound in phosphate buffer at 2 mg for 20 hrs at pH 7.4 by UPLC analysis
| 472.954 | 4.4518 | 114.3 | 0.318182 |
O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
| -5.387216 |
CHEMBL4095781
|
Aqueous solubility of the compound at pH 7.4 at 200 uM after 90 mins by UV-spectrophotometric method
| 588.675 | 4.4297 | 151.33 | 0.148148 |
O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nnc(CCC4CCOC4)s3)cc2)CC1
| -4.022276 |
CHEMBL3741457
|
Solubility of compound in phosphate buffer at 2 mg for 20 hrs at pH 7.4 by UPLC analysis
| 443.569 | 4.508 | 101.41 | 0.565217 |
N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCC(=O)NCC1CC1
| -2.144575 |
CHEMBL4435372
|
Solubility of the compound in water at 24 hrs
| 418.501 | 2.87787 | 128.91 | 0.26087 |
Cc1coc2ccc3ccc(=O)oc3c12
| -4.155321 |
CHEMBL354283
|
Solubility in water was determined
| 200.193 | 2.84762 | 43.35 | 0.083333 |
CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl
| -5.327902 |
CHEMBL558297
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 527.536 | 3.8875 | 91.83 | 0.666667 |
O=C(O)c1c(O)c(C2(c3ccc(Cl)cc3)CC2)nc2c(C(F)(F)F)cccc12
| -2.646633 |
CHEMBL1215851
|
Aqueous solubility of the compound at pH 6.6
| 407.775 | 5.3907 | 70.42 | 0.2 |
O=C(Nc1cccnn1)N1CCN(c2ccnc(-c3ccc(F)cc3F)n2)CC1
| -3.883212 |
CHEMBL3113264
|
Solubility of the compound in aqueous buffer at pH 6.8 by HPLC analysis
| 397.389 | 2.5659 | 87.14 | 0.210526 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
| -5.03848 |
CHEMBL4094163
|
Solubility of the compound in pH 7.0 buffer by HPLC analysis
| 574.732 | 5.36112 | 134.23 | 0.275862 |
CC[C@@]1(OC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| -0.97271 |
CHEMBL4570070
|
Solubility of the compound in phosphate buffered saline by UV-spectroscopic analysis
| 1,067.189 | 3.1193 | 235.17 | 0.692308 |
CC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc12
| -4.49485 |
CHEMBL1097062
|
Aqueous solubility in sodium acetate buffer at pH 7.0 by turbidimetric measurements
| 362.842 | 2.821 | 90.01 | 0.1875 |
CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccncc3S(C)(=O)=O)cn2)CC1
| -5.154902 |
CHEMBL2086681
|
Aqueous solubility of the compound at pH 7.4 in phosphate buffer
| 449.533 | 1.9112 | 114.82 | 0.5 |
CCN(CC)c1nc2sc3c(OC)nnnc3c2c2c1CCCC2
| -6.632781 |
CHEMBL251321
|
Aqueous solubility at pH 7.0
| 343.456 | 3.3681 | 64.03 | 0.529412 |
COC(=O)C(=C(/C)c1cc(OC)c(OC)c(OC)c1)/C(=C\c1ccccc1)C(N)=O
| -3.589015 |
CHEMBL472215
|
Solubility in water
| 411.454 | 3.2278 | 97.08 | 0.217391 |
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(F)(F)F)cc13
| -4.113509 |
CHEMBL5086545
|
Aqueous solubility of compound in universal buffer at pH 3 at 100 uM incubated for 1.5 hrs under shaking condition by LC-MS/MS analysis
| 309.375 | 4.3936 | 3.24 | 0.666667 |
CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
| -5.37715 |
CHEMBL474991
|
Aqueous solubility at pH 7.4
| 476.628 | 5.7928 | 60.94 | 0.3 |
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3NCCC4)c(Cl)cn2)C1
| -3.065502 |
CHEMBL4750648
|
Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample
| 416.913 | 3.0475 | 100.94 | 0.5 |
Cc1ccc(-c2cn3ccnc3c(=O)[nH]2)cc1
| -3.875545 |
CHEMBL5190218
|
Solubility of compound at pH 7.4
| 225.251 | 1.99802 | 50.16 | 0.076923 |
COC(=O)c1ccc2c3cc(S(=O)(=O)Nc4ccc(OC)nc4OC)ccc3n(C)c2c1
| -6.336261 |
CHEMBL3947823
|
Aqueous solubility of the compound at pH 7.4 measured after 4 hrs by HPLC/UV analysis
| 455.492 | 3.3311 | 108.75 | 0.181818 |
CC(C)C(NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1ccoc1
| -3.596661 |
CHEMBL156468
|
Solubility (buffer pH 4)
| 655.796 | 4.8568 | 146.03 | 0.351351 |
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4860423
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,409.083 | -19.05706 | 1,824.51 | 0.664948 |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5c(cc4F)nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n5COC(=O)CCCOP(=O)(O)O)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
| -3.175526 |
CHEMBL4745609
|
Equilibrium solubility of compound at pH 7.4 incubated for 24 to 48 hrs by HPLC analysis
| 1,309.294 | 9.3111 | 281.78 | 0.5 |
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
| -4.876532 |
CHEMBL438449
|
Solubility in water at pH 7.4
| 451.527 | 2.2081 | 121.53 | 0.458333 |
CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(Br)c2)CC1
| -5.905236 |
CHEMBL4763640
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 466.298 | 4.5063 | 70.67 | 0.555556 |
CCCC(C(=O)NC(N)=O)C(C)C
| -3.156165 |
CHEMBL239750
|
Solubility in water
| 186.255 | 1.2536 | 72.19 | 0.777778 |
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