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
|
|---|---|---|---|---|---|---|---|
COc1ccccc1[C@@H](O)c1cc(Cl)cc(OC(C)C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
| -3.793658 |
CHEMBL1819577
|
Aqueous solubility of the compound in buffer at pH 6.8
| 603.156 | 5.7 | 116.61 | 0.53125 |
CON(C)C(=O)C(=O)N(C)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
| -3.806875 |
CHEMBL3103817
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 by light scattering method
| 413.518 | 3.2142 | 78.95 | 0.608696 |
Cc1ncc(F)cc1NC(=O)C[C@@H](C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c(F)cccc21
| -3.590067 |
CHEMBL4100749
|
Equilibrium solubility of the compound at pH 6.8 after 24 hrs by saturation shake flask based UV-HPLC method
| 457.481 | 2.45332 | 94.64 | 0.391304 |
CN1CCN(C(=O)Nc2cccc(-c3ccc4c(c3)sc3c(N)ncnc34)c2)CC1
| -4.524812 |
CHEMBL3347683
|
Solubility of the compound in phosphate buffer at pH 6.5 by nephelometry
| 418.526 | 3.873 | 87.38 | 0.227273 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2
| -5.180256 |
CHEMBL1630569
|
Solubility of the compound in water at pH 7.0 by HPLC
| 454.336 | 3.8688 | 101.54 | 0.263158 |
COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C#N)c(OC(F)F)nc2C)c1=O
| -5.027169 |
CHEMBL573978
|
Aqueous solubility at pH 6.5
| 425.823 | 3.4143 | 102.06 | 0.444444 |
Cc1cc(C)cc(S(=O)(=O)c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1
| -3.794044 |
CHEMBL85059
|
Solubility in water at pH 7
| 362.838 | 3.36984 | 93.02 | 0.117647 |
COCCOc1ccc(C2(CCO)CC(c3ccccc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
| -4.775916 |
CHEMBL3969496
|
Aqueous solubility of the compound at pH 7 by UV-HPLC method
| 477.536 | 4.7707 | 83.39 | 0.259259 |
CCc1cc(O)c(F)cc1-c1cc(NC[C@@H](C)O)c2nc(N)ncc2c1
| -3.796064 |
CHEMBL5079248
|
Solubility of the compound in stimulated lung fluid at pH 6.5 measured after 4 hrs by HPLC-UV analysis
| 356.401 | 3.0788 | 104.29 | 0.263158 |
COc1ccc(/C=C(/C(C)=O)c2cc(OC)c(OC)c(OC)c2)cc1O
| -3.341035 |
CHEMBL1765201
|
Solubility of the compound in water by multiscreen solubility
| 358.39 | 3.5562 | 74.22 | 0.25 |
CN1CC2CCC1([C@H](NC(=O)c1c(N)cccc1Cl)c1ccccc1)CC2
| -3.335358 |
CHEMBL4224738
|
Equilibrium solubility of the compound in phosphate buffer at pH 7.4 by UV-HPLC analysis
| 383.923 | 4.2677 | 58.36 | 0.409091 |
Nc1nc2c(cnn2CCN2CCOCC2)c2nn(Cc3ccccc3)c(=O)n12
| -3.756962 |
CHEMBL1762514
|
Solubility of the compound at pH 7.4
| 394.439 | 0.2034 | 108.5 | 0.368421 |
O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
| -3.821023 |
CHEMBL3355181
|
Solubility in 1% DNSO/buffer at pH 3.5 after 24 hrs by HPLC analysis
| 452.946 | 3.8991 | 100.08 | 0.26087 |
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1NCc2cccc(c2)OCCCCNC(=O)[C@H](C(C)C)NC1=O
| -6 |
CHEMBL420492
|
Aqueous solubility in phosphate buffer of pH 7.4
| 715.892 | 3.6138 | 167.12 | 0.45 |
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N(C)C)cc3)nc1-2
| -4.251812 |
CHEMBL560301
|
Solubility at pH 7
| 405.506 | 2.88 | 87.97 | 0.363636 |
Nc1n[nH]c2cc(C3CCNCC3)[nH]c(=O)c12
| -1.999395 |
CHEMBL1813616
|
Aqueous solubility of the compound by HPLC analysis
| 233.275 | 0.3004 | 99.59 | 0.454545 |
Br.N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(S(N)(=O)=O)s1
| -0.879426 |
CHEMBL133619
|
Solubility in water, at 20 degrees Centigrade.
| 408.303 | 0.2719 | 141.06 | 0.181818 |
CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1
| -5.054454 |
CHEMBL1720377
|
Solubility of the compound at pH 7.4
| 283.396 | 4.3497 | 22 | 0.235294 |
O=C1CCC(N2C(=O)c3ccc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3C2=O)C(=O)N1
| -4.119186 |
CHEMBL5078004
|
Aqueous solubility of the compound incubated for 18 hrs at pH 7.4 by UV spectrum based analysis
| 497.407 | 1.7872 | 138.95 | 0.2 |
COCCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1
| -1.69897 |
CHEMBL2386382
|
Aqueous solubility of the compound at pH 6.8
| 493.461 | 4.0327 | 90.3 | 0.347826 |
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
| -4.79588 |
CHEMBL252556
|
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
| 338.444 | 3.4623 | 72.83 | 0.684211 |
Clc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1
| -3.976146 |
CHEMBL3769741
|
Solubility of compound in phosphate buffer at pH 7.4
| 286.806 | 3.3346 | 15.27 | 0.294118 |
COc1cc(N2C(=O)C(C)(C)c3cc(-c4cccnc4OC)ccc32)ccc1C#N
| -5.008774 |
CHEMBL2011381
|
Aqueous solubility of the compound
| 399.45 | 4.59338 | 75.45 | 0.208333 |
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
| -3.238861 |
CHEMBL3545311
|
Aqueous solubility of the compound at physiological pH
| 584.105 | 5.09 | 85.86 | 0.448276 |
CC(=O)NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1
| -3.874194 |
CHEMBL3742308
|
Solubility of compound in distilled water after 24 hrs by HPLC analysis
| 395.394 | 2.5347 | 89.35 | 0.2 |
CC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
| -3.425969 |
CHEMBL3764795
|
Solubility of the compound in water by microplate reader analysis
| 365.351 | 3.8986 | 66.4 | 0.263158 |
COc1ccc(CNC(=O)c2ccc(NC(C)=O)cc2)c(C(F)(F)F)c1
| -4.30103 |
CHEMBL4091025
|
Solubility in sodium phosphate buffer at pH 7.4
| 366.339 | 3.6024 | 67.43 | 0.222222 |
CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCOCC1
| -5.744727 |
CHEMBL2325705
|
Solubility of the compound in phosphate buffer after 24 hrs at pH 7.4 by LC-UV-MS analysis
| 442.541 | 2.5118 | 97.41 | 0.454545 |
CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
| -4.565798 |
CHEMBL1668932
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 329.322 | 2.8378 | 61.44 | 0.466667 |
COC(=O)CC(=O)Nc1nnc(S(N)(=O)=O)s1
| -1.79588 |
CHEMBL329625
|
Solubility (in phosphate buffer)
| 280.287 | -1.3129 | 141.34 | 0.333333 |
Cc1cnc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1Cc1ccc(-c2cscn2)cc1
| -8.180902 |
CHEMBL4097569
|
Aqueous solubility of compound at pH 6.5
| 409.511 | 2.98392 | 84.34 | 0.318182 |
Cc1c2c(cc[n+]1Cc1ccc(F)cc1)c1ccc(OCc3cccc(F)c3)cc1n2Cc1cccc(F)c1.[Br-]
| -4.275724 |
CHEMBL2164692
|
Solubility of compound at pH 7.4
| 603.482 | 4.48732 | 18.04 | 0.121212 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
| -4.393932 |
CHEMBL408284
|
Aqueous solubility
| 1,238.517 | 7.68682 | 331.59 | 0.333333 |
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N1CCC(N(CCC(C)O)c2ccc(OCc3ccccc3)cc2)CC1
| -5.39794 |
CHEMBL337744
|
solubility at pH 7.4
| 592.825 | 5.8342 | 85.35 | 0.6 |
COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccc(C)cn4)oc3C)cc2)cc1
| -4.993483 |
CHEMBL3260763
|
Solubility of the compound in 0.1 M phosphate buffer/0.15 M KCl at pH 7.4 after 24 hrs
| 492.553 | 4.66474 | 107.73 | 0.153846 |
CN1CCN(CCN2C(=O)c3c4c(c(O)c(=O)n3C23CCC2CC23)C(=O)N(Cc2ccc(F)c(Cl)c2)CC4)S1(=O)=O
| -4.920819 |
CHEMBL4103774
|
Aqueous solubility of the compound at pH 7
| 606.076 | 1.5756 | 123.47 | 0.518519 |
CCNC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
| -1.442084 |
CHEMBL2208014
|
Solubility of the compound by HPLC analysis
| 398.517 | 3.93742 | 95.59 | 0.222222 |
COc1cc(OC2CN(C(=O)c3nnc(-c4ccccc4)o3)C2)ccc1CN1CCCC12COC2
| -4.221849 |
CHEMBL3670648
|
Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis
| 476.533 | 3.0134 | 90.16 | 0.423077 |
COc1cc2cc(C(=O)CCC3CC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC.[Br-]
| -2.545338 |
CHEMBL315515
|
Aqueous solubility
| 526.537 | 2.3111 | 44.76 | 0.64 |
CCOC(=O)c1c(-c2cccc(OCC)c2)[nH]c2cc(OC)ccc2c1=O
| -5.060481 |
CHEMBL2171079
|
Solubility of the compound at pH 7.4 by UV spectroscopy
| 367.401 | 3.7791 | 77.62 | 0.238095 |
CN(Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1)[C@@H](CO)C(N)=O
| -3.67348 |
CHEMBL1682274
|
Aqueous solubility of the compound at pH 7.4
| 447.923 | 2.0493 | 119.64 | 0.47619 |
CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cn2)o1)C1CCCCC1
| -4.00682 |
CHEMBL565958
|
Solubility of compound at pH 7.4 by high throughput screening
| 375.856 | 3.4197 | 84.23 | 0.421053 |
CCO[P@](C)(=O)Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1
| -3.014511 |
CHEMBL5075882
|
Aqueous solubility of the compound at pH 6.5 using amorphous form of sample
| 565.585 | 4.6468 | 135.05 | 0.36 |
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O)C(C)C
| -4.49485 |
CHEMBL1215180
|
Aqueous solubility of the compound at pH 7.4
| 764.969 | 0.7368 | 243.71 | 0.525 |
COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)CCCN4CCOCC4)oc3C)cc2)cc1
| -4.422119 |
CHEMBL3260764
|
Solubility of the compound in 0.1 M phosphate buffer/0.15 M KCl at pH 7.4 after 24 hrs
| 528.627 | 3.62452 | 107.31 | 0.37037 |
N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2
| -3.495322 |
CHEMBL108821
|
Aqueous solubility was calculated by measuring the maximum UV absorption of the solution
| 409.82 | 2.7026 | 88.56 | 0.473684 |
Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
| -4.128558 |
CHEMBL5199558
|
Solubility of compound at pH 7.4
| 282.343 | 2.83042 | 57.5 | 0.235294 |
COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCN(C)CC3)cc12
| -4.60206 |
CHEMBL3663770
|
Solubility of the compound in phosphate buffer at pH 7.4
| 339.414 | 4.1868 | 41.15 | 0.35 |
Oc1cccc(-c2nc(N3CCOCC3)c3cc[nH]c3n2)c1
| -5.170746 |
CHEMBL1089818
|
Solubility at pH 7.4
| 296.33 | 2.1671 | 74.27 | 0.25 |
CCC(CC)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)s1
| -6.925752 |
CHEMBL480558
|
Solubility of compound at pH 7.4
| 311.856 | 2.4769 | 66.4 | 0.636364 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N(C)C
| -4.537602 |
CHEMBL257197
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs
| 473.562 | 4.0834 | 98.06 | 0.208333 |
CCc1cc(CNC(=O)NCC23CC4CC(CC(C4)C2)C3)on1
| -3.522879 |
CHEMBL3633670
|
Solubility of compound in sodium phosphate buffer at pH 7.4
| 317.433 | 3.2526 | 67.16 | 0.777778 |
O=C1C=CCCN1C(=O)/C=C/c1ccc2ccccc2n1
| -5.062513 |
CHEMBL4205631
|
Aqueous solubility of the compound in pure water by HPLC analysis
| 278.311 | 2.5631 | 50.27 | 0.117647 |
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(OP(=O)(O)O)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
| -2.162297 |
CHEMBL1784325
|
Aqueous solubility of the compound in distilled water at 23 degC
| 1,017.173 | 1.94827 | 341.65 | 0.733333 |
Cc1ocnc1COc1cc(Cl)cc(-c2cc(-c3c[nH]c(=O)[nH]c3=O)cn(-c3cccnc3)c2=O)c1
| -4.821532 |
CHEMBL4875536
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake flask method
| 503.902 | 3.47192 | 135.87 | 0.08 |
N#Cc1cnc(-c2nc(CC(=O)N3CCCC3)cs2)c(O)c1
| -3.466033 |
CHEMBL3310406
|
Solubility of the compound at pH 7.4
| 314.37 | 1.94728 | 90.11 | 0.333333 |
O=S(=O)(Cc1ccccc1)NCC(c1ccccc1)N1CCCCCC1
| -3.709965 |
CHEMBL1209429
|
Solubility of the compound at pH 7.4
| 372.534 | 3.7233 | 49.41 | 0.428571 |
CCCCCCSc1cc(C)c(C(=O)CCN2CC2C)c(C)c1
| -6.045757 |
CHEMBL572342
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 333.541 | 5.25274 | 20.08 | 0.65 |
CCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
| -1.621477 |
CHEMBL3246452
|
Aqueous solubility of the compound at 0.1 M phosphate buffer after 16 hrs by UV spectrometry
| 351.363 | -0.2389 | 145.61 | 0.6 |
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCCC(N)C3)c2O)c1
| -1.967424 |
CHEMBL4161524
|
Apparent aqueous solubility of the compound by HPLC analysis
| 378.516 | 4.1449 | 69.72 | 0.333333 |
O=C(Nc1cccc(C(=O)N2CCNCC2)c1)NC12CC3CC(CC(C3)C1)C2
| -2.521943 |
CHEMBL3222113
|
Solubility of the compound in sodium phosphate buffer at pH 7.4 at 25 +/- 1 degC
| 382.508 | 2.8223 | 73.47 | 0.636364 |
C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCOCC3)cc2)cnc1N)C(F)(F)F
| -3.721246 |
CHEMBL5169969
|
Aqueous solubility of compound at pH 6.8
| 439.438 | 1.6011 | 113.6 | 0.45 |
COc1ccc(C2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc1OC
| -4.197672 |
CHEMBL1779931
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 409.869 | 4.1399 | 59 | 0.173913 |
Cc1c(CN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
| -4.744727 |
CHEMBL4128939
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 426.52 | 4.13642 | 84.24 | 0.230769 |
O=C(O)Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O
| -3.121901 |
CHEMBL4170679
|
Aqueous solubility of the compound in Britton-Robinson buffer after 48 hrs at pH 6.5 by UV-vis spectrophotometry based shake flask method
| 381.323 | 1.5735 | 123.13 | 0.055556 |
Cn1c(=O)n(CC(C)(C)C)c2ccc(N3CC4CCC3CN4C(=O)c3ccccc3)nc21
| -4.180456 |
CHEMBL3805718
|
Solubility of compound at pH 7
| 433.556 | 3.2745 | 63.37 | 0.48 |
Cc1ccc2c(=O)c3c([nH]c2c1)CCC(C)(C)C3
| -4.124939 |
CHEMBL1802652
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 241.334 | 3.35142 | 32.86 | 0.4375 |
Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(NC(=O)C(N)=O)cc3)cc21
| -5.763944 |
CHEMBL1778499
|
Aqueous solubility of the compound in phosphate buffer at pH 7.2 after 24 hrs by shake flask method
| 580.689 | 4.8589 | 148.21 | 0.30303 |
COc1cc(OC)cc(C(=O)Nc2nc(-c3ccncc3)c(N3CCN(C)CC3)s2)c1
| -5.769551 |
CHEMBL4458628
|
Aqueous solubility in pH 6.8 JP2 buffer incubated for 24 hrs by HPLC analysis
| 439.541 | 3.2264 | 79.82 | 0.318182 |
Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
| -2.69252 |
CHEMBL3696896
|
Aqueous solubility of compound
| 369.472 | 3.98672 | 54.77 | 0.217391 |
CN(Cc1nnc(-c2ccccc2)o1)Cc1c(F)cccc1Cl
| -3.628753 |
CHEMBL4228066
|
Aqueous solubility of the compound at pH 7.4
| 331.778 | 4.1611 | 42.16 | 0.176471 |
FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1
| -4.49485 |
CHEMBL1834910
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 493.451 | 7.1242 | 50.09 | 0.24 |
Nc1c(C(=O)c2cccc(CCC3(O)CCCC3)c2)cnn1-c1ccc(F)cc1
| -2.749805 |
CHEMBL203908
|
Aqueous solubility of the compound
| 393.462 | 4.0623 | 81.14 | 0.304348 |
O=C(NOCc1ccccc1)Nc1ccc2c(-c3ccncc3)c[nH]c2c1
| -5.049219 |
CHEMBL380639
|
Aqueous solubility at pH 7.4
| 358.401 | 4.4832 | 79.04 | 0.047619 |
CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
| -5.916443 |
CHEMBL3319482
|
Solubility of the compound in phosphate buffer at pH 7.2 at 10 mg/ml after 24 hrs by HPLC-UV method
| 618.734 | 3.8152 | 132.69 | 0.297297 |
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1
| -0.597297 |
CHEMBL276583
|
Aqueous solubility
| 332.335 | 1.1061 | 101.45 | 0.4375 |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1
| -2.679959 |
CHEMBL4799231
|
Solubility in sodium phosphate buffer at pH 3 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 415.412 | 3.1243 | 79.9 | 0.578947 |
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(OC2COC2)nc1C1CC1
| -3.061981 |
CHEMBL4558446
|
Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis
| 385.464 | 1.801 | 93.57 | 0.761905 |
CNc1nc(NCc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c2ccccc2n1
| -4.416952 |
CHEMBL570418
|
Aqueous solubility at pH 7.4
| 417.9 | 5.1893 | 78.94 | 0.086957 |
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
| -5.187087 |
CHEMBL103
|
Equilibrium solubility of the compound in phosphate buffer at pH 7.4 incubated for 2 hrs
| 314.469 | 4.7235 | 34.14 | 0.809524 |
CCn1c(Nc2ccncc2F)nc2c(C3CCN(C(=O)OC)CC3)csc2c1=O
| -5.680731 |
CHEMBL3360169
|
Solubility in phosphate buffer at pH 6.8
| 431.493 | 3.7014 | 89.35 | 0.4 |
CC(C)(C)OC(=O)N1CCCC(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)C1
| -4.15515 |
CHEMBL4159308
|
Aqueous solubility of the compound in pH 4.5 buffer solution after 24 hrs by LC-UV analysis
| 514.579 | 2.8124 | 134.18 | 0.615385 |
CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(OC)nc3)nc21
| -5.337242 |
CHEMBL564374
|
Aqueous solubility at pH 7.4
| 468.558 | 2.0328 | 103.63 | 0.5 |
COC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1
| -4.23082 |
CHEMBL4751590
|
Solubility of compound in water
| 340.291 | 3.3799 | 111.68 | 0.058824 |
C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CO)cc1Cl
| -4.860121 |
CHEMBL560488
|
Solubility at pH 7.4
| 427.913 | 4.4474 | 89.85 | 0.142857 |
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)Cc4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| -3.79588 |
CHEMBL265590
|
Solubility in H2O was measured
| 734.795 | 2.8071 | 192.19 | 0.525 |
CC(C)N1CCc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2C1
| -4.136677 |
CHEMBL5078057
|
Solubility of compound at pH 7
| 475.022 | 3.6549 | 114.85 | 0.571429 |
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
| -3.202661 |
CHEMBL57
|
Solubility of the compound in water at pH 7
| 266.304 | 2.65122 | 58.12 | 0.266667 |
COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccn1
| -3.901421 |
CHEMBL1645019
|
Aqueous solubility of the compound
| 398.466 | 2.8474 | 58.56 | 0.208333 |
O=C(Nc1nc(-c2cccc(NC(=O)C3CC3)c2)cs1)c1ccc([N+](=O)[O-])o1
| -5.928221 |
CHEMBL3818395
|
Aqueous solubility in water at room temperature sonicated for 30 mins followed by overnight incubation by HPLC analysis
| 398.4 | 3.9121 | 127.37 | 0.166667 |
CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)NCc2ccc(cc2)OCCOCCOCCNC1=O
| -2.474955 |
CHEMBL112801
|
Aqueous solubility in phosphate buffer of pH 7.4
| 656.777 | 1.3147 | 165.71 | 0.558824 |
Nc1ccccc1NC(=O)c1ccc(-c2ncc(CN3CCC3)cc2Cl)cc1
| -2.872895 |
CHEMBL255245
|
Solubility at pH 7.4
| 392.89 | 4.4422 | 71.25 | 0.181818 |
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCOCC2)CC1
| -3.659438 |
CHEMBL4744784
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 415.412 | 3.1243 | 79.9 | 0.578947 |
COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@H]1C
| -3.208309 |
CHEMBL4088284
|
Aqueous solubility of compound in pH 7.4 solution after 24 hrs
| 381.44 | 1.982 | 100.96 | 0.368421 |
COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN1CCOCC1
| -3.49485 |
CHEMBL384699
|
Aqueous solubility at pH 7.4
| 446.91 | 4.2756 | 68.74 | 0.363636 |
NCCCC[C@H](N)C(=O)O.O=C(O)C(Oc1nn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)O
| -3.210805 |
CHEMBL1091909
|
Aqueous solubility of the compound
| 506.943 | 2.1819 | 190.99 | 0.304348 |
COc1cccc2[nH]c3c(c(=O)c12)CC(C)(C)CC3
| -4.080922 |
CHEMBL1802650
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 257.333 | 3.0516 | 42.09 | 0.4375 |
CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(=O)[C@@H]4CCC(C)N4)ncn3)cccc2s1
| -4.876288 |
CHEMBL525417
|
Solubility in phosphate buffered saline at pH 7
| 556.57 | 5.6018 | 118.13 | 0.269231 |
CCNc1cc(C)nn1-c1nc(C(F)(F)F)cc(=O)[nH]1
| -4.070581 |
CHEMBL4798362
|
Aqueous solubility of compound at pH 7.4
| 287.245 | 1.71462 | 75.6 | 0.363636 |
CN(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H]5CCCO5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
| -3.144769 |
CHEMBL3121239
|
Amorphous solubility of the compound in 25 mM aqueous phosphate buffer at pH 6.5 after 24 hrs by HPLC analysis
| 683.857 | 6.9427 | 110.45 | 0.365854 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.