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)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
| -3.951175 |
CHEMBL346939
|
Solubility (buffer pH 4)
| 714.933 | 5.8437 | 145.78 | 0.410256 |
Cc1cccc(CNC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)n1
| -3.894592 |
CHEMBL156483
|
Solubility (buffer pH 4)
| 666.823 | 4.62502 | 154.57 | 0.342105 |
C[C@@H]1CN(C(=O)OCC(F)(F)F)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -4.638272 |
CHEMBL2086687
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 at 25 degC after 24 hrs by LC-UV analysis
| 436.394 | 2.53168 | 104.47 | 0.421053 |
O=C1Nc2cc(F)ccc2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
| -3.767683 |
CHEMBL4521841
|
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
| 368.412 | 2.2781 | 78.09 | 0.45 |
O=C(NC1Cc2ccccc2N(CC(=O)N2C[C@@H](O)[C@@H](O)C2)C1=O)c1cc2cc(Cl)sc2[nH]1
| -5.657577 |
CHEMBL233239
|
Solubility in water
| 488.953 | 1.1345 | 125.97 | 0.318182 |
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(Cc5cn(C)cn5)c(NC(C)(C)C)nc34)[nH]c21
| -4.657577 |
CHEMBL4563904
|
Solubility of the compound in phosphate buffer solution at pH 7.4 incubated for 1 hr in shaker and subsequently equilibrated for 72 hrs by LC/MS analysis
| 445.527 | 3.1882 | 109.63 | 0.333333 |
CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc2C1
| -4.075573 |
CHEMBL1779345
|
Solubility of the compound in phosphate buffered saline
| 416.525 | 4.11294 | 60.25 | 0.4 |
CCCCCCSc1cc(Cl)c(C(=O)CCN2CCOCC2)c(Cl)c1
| -7.522879 |
CHEMBL557906
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 404.403 | 5.5708 | 29.54 | 0.631579 |
CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2N1C(=O)C1CC1
| -6.662757 |
CHEMBL1351584
|
Solubility of the compound at pH 7.4
| 459.999 | 3.5385 | 60.93 | 0.434783 |
CCc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
| -3.74958 |
CHEMBL550110
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 342.398 | 5.1575 | 65.98 | 0.090909 |
C[C@H]1Cn2c(nnc2-c2cc[nH]n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
| -4.022276 |
CHEMBL3663253
|
Aqueous equilibrium solubility of the compound at pH 7
| 410.787 | 3.3849 | 79.7 | 0.294118 |
CCCC(=O)OCCN(CCN(CCOC(=O)CCC)CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O
| -2.30103 |
CHEMBL321115
|
Aqueous solubility of the compound
| 634.636 | -1.7274 | 248.9 | 0.692308 |
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1CCc2c(OC(F)(F)F)cccc21
| -4.920819 |
CHEMBL3112854
|
Solubility of the compound in phosphate buffer at pH 7.4 by HPLC analysis
| 424.379 | 1.6369 | 87.76 | 0.421053 |
c1ccc(-c2nnc(CN3Cc4ccccc4C3)o2)cc1
| -4.141962 |
CHEMBL4225862
|
Aqueous solubility of the compound at pH 7.4
| 277.327 | 3.2524 | 42.16 | 0.176471 |
Fc1cccc(Nc2ncnc3c2cnn3CC(Cl)c2ccccc2)c1
| -6.662539 |
CHEMBL2397800
|
Solubility of the compound in water at 1 mg at 20 degC after 24 to 36 hrs by LC-UV-MS analysis
| 367.815 | 4.6891 | 55.63 | 0.105263 |
Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)NC(C)(C)C(=O)O)CC3)cc2)nc1C(N)=O
| -4.065502 |
CHEMBL2178937
|
Solubility in 0.1 M phosphate buffer at pH 7.4 at 25 degC incubated for 24 hrs
| 452.555 | 3.50264 | 135.27 | 0.48 |
CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
| -3.318759 |
CHEMBL4574669
|
Aqueous solubility of the compound by HPLC analysis
| 395.463 | 1.9326 | 84.41 | 0.428571 |
[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
| -5.111124 |
CHEMBL4859923
|
Solubility of the compound in phosphate buffer at pH 6.5
| 516.635305 | 5.67592 | 77.99 | 0.366667 |
O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)c(F)c1
| -4.628295 |
CHEMBL4276884
|
Aqueous solubility of compound
| 509.89 | 4.565 | 97.39 | 0.111111 |
C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1
| -4.314584 |
CHEMBL4644729
|
Solubility in pH 7.3 solution by HPLC analysis
| 453.949 | 5.3619 | 64.74 | 0.291667 |
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1
| -4.803603 |
CHEMBL4749102
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 375.366 | 3.613 | 61.44 | 0.529412 |
CC1(C)CCc2c([nH]c3cc(Cl)ccc3c2=O)C1
| -6 |
CHEMBL1802694
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 261.752 | 3.6964 | 32.86 | 0.4 |
CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cncnc3)ccc21
| -3.566134 |
CHEMBL2376434
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs agitation
| 392.591 | 6.3006 | 33.95 | 0.52 |
Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cscn3)nc2c1F
| -6.09691 |
CHEMBL4868958
|
Solubility in phosphate buffered saline at pH 7.4
| 469.481 | 2.8752 | 109.67 | 0.25 |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
| -2.694852 |
CHEMBL338308
|
Aqueous solubility was determined
| 742.922 | 1.5196 | 186.61 | 0.525 |
NCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
| -3.353546 |
CHEMBL378248
|
Solubility at pH 7.4
| 451.415 | 0.3342 | 175.09 | 0.058824 |
CN(CCS(C)(=O)=O)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
| -4.287063 |
CHEMBL1761705
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 7.4 by shake-flask method
| 503.543 | 2.8701 | 112.74 | 0.545455 |
COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
| -5.332972 |
CHEMBL390196
|
Aqueous solubility of the compound at pH 6.6 buffer
| 645.793 | 5.5074 | 96.87 | 0.421053 |
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](Cc1cnc[nH]1)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)[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)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4859757
|
Solubility of the compound in lactate at pH 3 by UPLC analysis
| 4,602.204 | -18.62503 | 1,880.75 | 0.607843 |
Cc1cc(N2CCN(CC(=O)NCCF)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
| -4.152199 |
CHEMBL1097982
|
Solubility in phosphate buffer at pH 6.5
| 582.08 | 3.23322 | 129.38 | 0.344828 |
O=C1OC2(CCN(c3nc4c(c(=O)[nH]3)CCCC4)CC2)c2ccccc21
| -4.046122 |
CHEMBL4442606
|
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
| 351.406 | 2.3148 | 75.29 | 0.45 |
COc1ccccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)c(O)c1
| -6.920819 |
CHEMBL3358358
|
Aqueous solubility of the compound after 12 hrs by shake-flask method
| 338.359 | 3.3613 | 83.83 | 0.1 |
CCn1cc(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
| -4.154902 |
CHEMBL2071216
|
Aqueous solubility of the compound at pH 7.4 after 24 hrs by chemiluminescent nitrogen detection
| 373.848 | 2.1779 | 110.75 | 0.411765 |
O=C(CCCCCNc1c(NCc2ccccc2)c(=O)c1=O)NO
| -1.124939 |
CHEMBL4248346
|
Solubility in pH 7.4 phosphate buffer solution at 100 uM after 24 hrs by HPLC method
| 331.372 | 1.3724 | 107.53 | 0.352941 |
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCl)CC4)c2)CC1
| -5.045757 |
CHEMBL1793895
|
Solubility of the compound at pH 7
| 550.973 | 3.1704 | 114.43 | 0.416667 |
CC(NC(=S)NCCCCCCCCNC(=S)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
| -3.920819 |
CHEMBL4129221
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 587 | 7.465 | 48.12 | 0.941176 |
COc1ccc2[nH]c(C)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
| -5.528056 |
CHEMBL1088835
|
Aqueous solubility at pH 7.4
| 337.331 | 3.51232 | 91.78 | 0.105263 |
O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(C(F)(F)F)cc3o2)CC1
| -4.744727 |
CHEMBL2325075
|
Solubility in phosphate buffer at pH 7.4 by nephelometric method
| 459.896 | 4.3837 | 78.6 | 0.619048 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OC/C=C/c1ccc(C(F)(F)F)nc1)C2
| -3.915326 |
CHEMBL1836076
|
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
| 370.287 | 2.6961 | 92.31 | 0.333333 |
CCOc1cccc(C2(N3CCN(c4ncccn4)CC3)C3CC(C)CC32)c1
| -1.578089 |
CHEMBL2397291
|
Aqueous solubility of the compound in 40% aqueous trappsol
| 378.52 | 3.5687 | 41.49 | 0.565217 |
COC(=O)Nc1ccc(-c2nc([C@H](CC(=O)N3CCN(C(C)=O)CC3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
| -5.356371 |
CHEMBL3580756
|
Solubility in 50 mM pH 6.5 phosphate buffer using amorphous form of compound
| 681.541 | 3.489 | 180.33 | 0.266667 |
CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N)CC1
| -2.449038 |
CHEMBL2164675
|
Aqueous solubility of the compound at pH 7.4
| 292.383 | 0.20658 | 76.44 | 0.8 |
O=C(O)c1ccc(OC/C=C/Cn2c(=O)c3cc(F)ccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1
| -4.106368 |
CHEMBL562752
|
Aqueous solubility after 18 hrs at pH 7.4
| 536.559 | 5.2734 | 90.53 | 0.09375 |
CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
| -4.432974 |
CHEMBL114825
|
Solubility (phosphate buffered saline)
| 514.966 | 2.5922 | 100.65 | 0.4 |
Cc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cnn2c(NCc2ccccn2)c1C
| -5.69897 |
CHEMBL4868880
|
Aqueous solubility of the compound at pH 7.4
| 407.499 | 3.42374 | 89.25 | 0.190476 |
COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)cc1NC(C)=O
| -4.823909 |
CHEMBL1951072
|
Aqueous solubility of the compound
| 390.461 | 2.8021 | 84.94 | 0.315789 |
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
| -4.197911 |
CHEMBL484609
|
Aqueous solubility at pH 7.4
| 452.588 | 3.50322 | 102.07 | 0.363636 |
CN1CCN(Cc2ccc(C(=O)c3csc(S(N)(=O)=O)c3)cc2)CC1.Cl
| -2.31803 |
CHEMBL541341
|
Solubility measured pH 7.4 at 25 degree C
| 415.968 | 1.7957 | 83.71 | 0.352941 |
C[C@@H]1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
| -3.744727 |
CHEMBL4068397
|
Solubility of compound in phosphate buffer at pH 7 after 3 days
| 422.798 | 3.489 | 76.8 | 0.277778 |
CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C
| -4.106683 |
CHEMBL49172
|
Aqueous solubility (37 degree C)
| 767.069 | 5.239 | 147.05 | 0.72093 |
CNCC(=O)O[C@@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
| -2.92135 |
CHEMBL4531010
|
Aqueous solubility of the compound in pH 6.5 phosphate buffer by RP-UPLC analysis
| 775.948 | 3.9819 | 189.32 | 0.463415 |
COc1ccccc1[C@@H](O)c1cc(Cl)cc(OC)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
| -2.768519 |
CHEMBL1819567
|
Aqueous solubility of the compound in buffer at pH 6.8
| 575.102 | 4.9214 | 116.61 | 0.5 |
Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2F)c(C)n1
| -4.177565 |
CHEMBL4740359
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 421.428 | 4.79374 | 86.47 | 0.173913 |
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
| -7.045757 |
CHEMBL3666806
|
Solubility of the compound in phosphate buffer at pH 7.4 using solid sample at 23 degreeC
| 606.626 | 4.5954 | 112.94 | 0.34375 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)N1CC1
| -5.573562 |
CHEMBL4085171
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 4 hrs by HPLC-UV analysis
| 449.514 | 5.2858 | 114.94 | 0.148148 |
O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
| -2.288295 |
CHEMBL4215915
|
Aqueous solubility of the compound
| 520.511 | 5.7903 | 74.77 | 0.178571 |
CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)NC3CC3)nc1)C2
| -5.308742 |
CHEMBL4227426
|
Aqueous solubility of the compound in pH 6.8 phosphate buffer after 24 hrs by HPLC analysis
| 429.561 | 4.17 | 80.76 | 0.708333 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccno1
| -4.275724 |
CHEMBL4585064
|
Solubility of the compound in citrate phosphate buffer saline at pH 7 after 18 hrs by UV detection based assay
| 432.455 | 4.26078 | 99.23 | 0.25 |
OCCCCCCC(Br)CCCCCO
| -2.645892 |
CHEMBL17721
|
Aqueous solubility in 25 mM N-glycyl-glycine and 10 mM MgSO4 (pH 7.8)
| 281.234 | 3.2454 | 40.46 | 1 |
CN(C(=O)Nc1ccc2c(-c3ccncc3)c[nH]c2c1)c1ccccc1
| -3.911287 |
CHEMBL206886
|
Aqueous solubility at pH 5
| 342.402 | 4.8982 | 61.02 | 0.047619 |
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(C)C)c(I)c1
| -5.655608 |
CHEMBL429288
|
Solubility in phosphate buffer at pH 5.0
| 617.265 | 6.156 | 42.68 | 0.347826 |
CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.Cl
| -1.346376 |
CHEMBL2393131
|
Aqueous solubility of the compound in water by HPLC analysis
| 555.03 | 2.5736 | 93.9 | 0.583333 |
CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
| -6.488421 |
CHEMBL1436543
|
Solubility of the compound in water by UV spectrophotometry
| 369.49 | 4.0693 | 70.23 | 0.25 |
CC12CC3CC(C)(C1)CC(NC(=O)NCc1cc(-c4ccco4)on1)(C3)C2
| -4.124939 |
CHEMBL3633681
|
Solubility of compound in sodium phosphate buffer at pH 7.4
| 369.465 | 4.4828 | 80.3 | 0.619048 |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4cccnc4F)cc3[nH]2)c1)N1CCCC1
| -5.031517 |
CHEMBL4476581
|
Solubility of the compound in pH 7.4 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis
| 420.423 | 4.5928 | 86.8 | 0.181818 |
Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
| -3.378493 |
CHEMBL1090089
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5
| 406.389 | 1.9443 | 109.5 | 0.315789 |
CC1(C)Cc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(F)nc54)CC3)sc2C(C)(C)N1
| -3.69897 |
CHEMBL5093152
|
Solubility of compound at pH 7
| 472.594 | 3.5335 | 123.64 | 0.590909 |
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
| -3.60206 |
CHEMBL1213351
|
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
| 339.479 | 4.2755 | 29.54 | 0.409091 |
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccc(F)cc2)CC1
| -4.721246 |
CHEMBL4228471
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 395.4 | 4.6306 | 44.37 | 0.35 |
CNC(=O)c1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n1C
| -5.30103 |
CHEMBL4850478
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 449.446 | 1.7643 | 126.82 | 0.227273 |
COc1cccc(Cc2ccc3sc(-c4ccnc(N)n4)c(C)c3c2)c1
| -4.39794 |
CHEMBL1086544
|
Aqueous solubility of the compound
| 361.47 | 4.84832 | 61.03 | 0.142857 |
CCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)no1
| -4.163899 |
CHEMBL1209322
|
Aqueous solubility of the compound at pH 7.4
| 386.496 | 2.5885 | 100.28 | 0.571429 |
CN1CCN(C(=O)c2ccc3[nH]cc(C(=O)c4ccccc4)c3c2)CC1
| -3.665791 |
CHEMBL5193722
|
Aqueous solubility of the compound at pH 4.5 incubated for 24 hrs under shaking condition by LC-UV analysis
| 347.418 | 2.7865 | 56.41 | 0.238095 |
CC(C)(C)CN1CCC2(C1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
| -5.731278 |
CHEMBL3105201
|
Aqueous solubility of the amorphous form of compound in phosphate buffer at pH 6.5
| 538.614 | 7.3705 | 56.84 | 0.366667 |
O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1
| -4.167491 |
CHEMBL91621
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 309.413 | 3.4727 | 44.37 | 0.315789 |
CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1
| -3.509072 |
CHEMBL265607
|
Solubility in water
| 1,130.159 | 2.064 | 332.81 | 0.517241 |
CC(C)n1cnnc1-c1cccc(NC(=O)[C@H]2CN(c3ccc(C4CC4)nc3)CCO2)n1
| -3.995679 |
CHEMBL4744428
|
Aqueous solubility of the compound in JP2 fluid at pH 6.5
| 433.516 | 3.0373 | 98.06 | 0.434783 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Cl-]
| -3.69897 |
CHEMBL575979
|
Solubility of the compound in sodium phosphate buffer at pH 4.5 at 25 degC after 1 week by HPLC-ESIMS/MS analysis
| 359.809 | -0.2172 | 62.8 | 0.210526 |
COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1
| -3.405095 |
CHEMBL14121
|
Solubility in 0.01 M sodium phosphate buffer at pH = 7.4
| 584.551 | 2.8476 | 132.26 | 0.275862 |
COC(=O)c1c(C)nc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)nc1-c1ccccc1
| -4.466101 |
CHEMBL4171750
|
Solubility in n-octanol at pH 7.4 after 24 hrs by HPLC analysis
| 544.015 | 5.11292 | 116.94 | 0.214286 |
Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
| -3.945489 |
CHEMBL1738710
|
Aqueous solubility of the compound in amorphous form at pH 6.5
| 449.841 | 2.77362 | 93.45 | 0.190476 |
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](C)O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
| -3.086186 |
CHEMBL17705
|
Solubility in H2O was measured
| 658.697 | 1.5843 | 192.19 | 0.617647 |
CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nc(N)c(F)cc4F)c3c2C)C1
| -2.145517 |
CHEMBL3633519
|
Solubility of the compound in JP2 solution at pH 6.8 after 24 hrs at 25 degC by HPLC
| 433.39 | 1.79982 | 113.48 | 0.25 |
C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
| -5.221849 |
CHEMBL3410547
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 445.545 | 2.1972 | 113.52 | 0.47619 |
CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1
| -3.055517 |
CHEMBL4218854
|
Aqueous solubility of the compound at pH 7.4 phosphate buffer using crystalline sample measured after 24 hrs by LC-UV analysis
| 492.624 | 3.6089 | 101.5 | 0.481481 |
CN(C)CCNC(=O)c1cc2c3cc(O)ccc3n(C)c2c2cccnc12.Cl
| -1.250609 |
CHEMBL2413712
|
Aqueous solubility of the compound in pure water at 25 degC
| 398.894 | 3.2985 | 70.39 | 0.238095 |
CC(C)C(NC(=O)OCc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -3.96816 |
CHEMBL158118
|
Solubility (buffer pH 4)
| 659.809 | 4.8051 | 151.77 | 0.342857 |
C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
| -3.213249 |
CHEMBL3740950
|
Solubility of the compound in water at pH 7.4
| 468.439 | 3.3412 | 96.77 | 0.26087 |
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
| -7.79588 |
CHEMBL633
|
Solubility in phosphate buffer at pH 7.4
| 645.319 | 6.9362 | 42.68 | 0.4 |
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](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 |
CHEMBL4877066
|
Solubility of the compound in bis-tris propane at pH 6 by UPLC analysis
| 4,390.036 | -18.35453 | 1,791.29 | 0.654639 |
CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nn3)cc(OC(C)C)c2)n1)OCC
| -2.170814 |
CHEMBL5086686
|
Aqueous solubility of the compound at pH 6.5 using amorphous form of sample
| 567.561 | 4.132 | 160.83 | 0.391304 |
CCCCCn1c(=O)c2ccccc2n2c(S)nnc12
| -4.83671 |
CHEMBL1412746
|
Aqueous solubility of compound
| 288.376 | 2.5231 | 52.19 | 0.357143 |
Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
| -0.892244 |
CHEMBL4520837
|
Solubility pH 4.5 buffer
| 499.372 | 3.11522 | 125.7 | 0.238095 |
NC(=O)CN[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
| -2.62176 |
CHEMBL212839
|
Solubility in sodium acetate/acetic acid buffer at pH 5
| 460.418 | 4.6305 | 64.35 | 0.409091 |
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3ccccc3c2)cc1
| -5.416445 |
CHEMBL3342105
|
Solubility of the compound in water at 25 degC by HPLC analysis
| 417.412 | 4.3587 | 77.98 | 0.05 |
O=S(=O)(c1ccc(C(F)(F)F)cn1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
| -4.022276 |
CHEMBL585538
|
Solubility in HBSS buffer at 20 mM at pH 7.4 after 1 hr
| 438.406 | 4.2896 | 78.95 | 0.263158 |
COc1ccc2c(c1)CCCN2c1nc(Cl)nc2ccccc12
| -5.859737 |
CHEMBL2420867
|
Aqueous solubility of the compound at pH 7.4 after 4 hrs by HPLC-UV method
| 325.799 | 4.3761 | 38.25 | 0.222222 |
CN(C)C(=O)Cc1nn(-c2ccccc2)c(=O)c2c1c1ccc(Cl)cc1n2CCOCCF
| -4.631566 |
CHEMBL3613371
|
Solubility in 50 mM phosphate buffer at pH 7.4 after 20 hrs by HPLC method
| 470.932 | 3.6106 | 69.36 | 0.291667 |
Nc1cc2n[nH]c(=O)n2c2cc(-c3cccs3)ccc12
| -5.585027 |
CHEMBL2012856
|
Equilibrium solubility of the compound at pH 7.4
| 282.328 | 2.4865 | 76.18 | 0 |
COc1ccc(NC(c2ccccc2Cl)c2c(C)[nH]c3ccccc23)cc1
| -4.074688 |
CHEMBL2070871
|
Aqueous solubility of the compound in phosphate buffered saline at pH 7.4
| 376.887 | 6.33982 | 37.05 | 0.130435 |
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