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
|
|---|---|---|---|---|---|---|---|
Cc1cc(C)n(-c2nc(-c3ccncc3)cc(=O)[nH]2)n1
| -3.744727 |
CHEMBL4743549
|
Aqueous solubility of compound at pH 7.4
| 267.292 | 1.63444 | 76.46 | 0.142857 |
CCN(CC)Cc1cc(C(=O)c2csc(S(N)(=O)=O)c2)ccc1O.Cl
| -3.704302 |
CHEMBL542219
|
Solubility (pH 7.4, 25 degree C)
| 404.941 | 2.5957 | 100.7 | 0.3125 |
O=C(O)c1ccc(N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)cc1
| -4.60206 |
CHEMBL591064
|
Aqueous solubility of the compound
| 568.595 | 4.1837 | 120.85 | 0.24 |
CCN(CC)Cc1cc(Nc2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3n2)ccc1F
| -3.69897 |
CHEMBL4459273
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 451.571 | 4.8582 | 68.52 | 0.25 |
COc1ccccc1C(=O)Nc1cc2c(cc1N1CCC[C@H]1C)n(C)c(=O)n2C
| -4.993959 |
CHEMBL3828311
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 394.475 | 3.1266 | 68.5 | 0.363636 |
C[C@H](N)C(=O)Oc1cc([N+](=O)[O-])ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12.O=C(O)C(F)(F)F
| -3.823909 |
CHEMBL5076054
|
Solubility in water
| 657.989 | 5.3949 | 182.92 | 0.133333 |
COC(=O)c1cccc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
| -4.025028 |
CHEMBL4068781
|
Solubility of the compound in water at pH 7.4
| 411.542 | 5.5946 | 64.63 | 0.44 |
COc1cccc(CNCCCNc2ccnc3cc(-c4ccc(F)cc4)ccc23)c1O
| -4.49485 |
CHEMBL1834909
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 431.511 | 5.3469 | 66.41 | 0.192308 |
CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
| -3.705534 |
CHEMBL3918816
|
Aqueous solubility of the compound in pH 7.4 phosphate-buffered saline at 200 uM after 24 hrs by shake-flask method
| 399.478 | 3.6144 | 77.84 | 0.714286 |
NC1=C(Cl)C(=O)c2ccccc2C1=O
| -3.740919 |
CHEMBL156959
|
Solubility in water was determined
| 207.616 | 1.4747 | 60.16 | 0 |
CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)ccc(N)c2C(C)C)c(-c2cccc(OC)c2)c2cccnc21.Cl
| -5.762046 |
CHEMBL556797
|
Solubility in phosphate buffer at pH 7.4
| 578.157 | 7.767 | 111.27 | 0.34375 |
CCCCCN1C(=O)C(C(=O)NC)(c2ccc3c(c2)OCO3)c2ccccc21
| -4.580291 |
CHEMBL1780049
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 380.444 | 2.9842 | 67.87 | 0.363636 |
CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
| -5.217976 |
CHEMBL1822792
|
Solubility of the compound at pH 7.4
| 495.561 | 2.1526 | 115.65 | 0.291667 |
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
| -4.045757 |
CHEMBL273094
|
Solubility in 0.1 M sodium phosphate, and at pH 7.2
| 428.493 | 0.827 | 137.03 | 0.428571 |
O=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1)N1CCN(Cc2ccccc2)CC1
| -4.920819 |
CHEMBL4649832
|
Aqueous solubility of the compound in pH 6.8 JP2 fluid incubated for 20 hrs by liquid chromatography
| 565.64 | 5.0131 | 59.13 | 0.354839 |
CN(C)C(=O)CNCCc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cl
| -3.019997 |
CHEMBL4289928
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by shake-flask method
| 490.794 | 4.1757 | 41.57 | 0.588235 |
COc1cccc(-c2ccc(N(C)S(=O)(=O)c3cccc(OC)c3)cc2)c1
| -5.899629 |
CHEMBL2436739
|
Aqueous solubility of the compound in KCl at pH 7.4 at 25 degC
| 383.469 | 4.1959 | 55.84 | 0.142857 |
O=c1[nH]c(-c2ccc(O)cc2O)nc2ccc([127I])cc12
| -7.59407 |
CHEMBL221139
|
Aqueous solubility by radiotracer analysis method
| 380.141473 | 2.6059 | 86.21 | 0 |
CON(C)C(=O)C(=O)Nc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
| -3.505845 |
CHEMBL3103820
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4 by light scattering method
| 414.506 | 2.4129 | 99.77 | 0.590909 |
CC(C)(C)/[N+]([O-])=C/c1ccccc1
| -0.825333 |
CHEMBL13210
|
Solubility in water
| 177.247 | 2.4143 | 26.07 | 0.363636 |
Cc1nc(C)c(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5Cl)cn4n3)c2)o1
| -5.703335 |
CHEMBL4476835
|
Solubility of the compound in pH 7.4 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis
| 462.872 | 5.10794 | 98.21 | 0.086957 |
Fc1cnc(Nc2ccc(-c3nnn[nH]3)cc2)nc1Nc1ccccc1Cl
| -3.892765 |
CHEMBL2169893
|
Aqueous solubility of the compound in DMEM buffer at pH 7.4
| 382.79 | 3.9364 | 104.3 | 0 |
CCc1nc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cs1
| -4.515283 |
CHEMBL156363
|
Solubility (buffer pH 4)
| 687.863 | 5.3675 | 151.77 | 0.378378 |
CNC(=O)Nc1sc2c(C(C)C)cc(NS(=O)(=O)c3ccco3)cc2c1C(N)=O
| -5.173925 |
CHEMBL4285584
|
Solubility of the compound in phosphate buffer of pH 7.4 after 24 hrs by RP-HPLC analysis
| 436.515 | 3.2687 | 143.53 | 0.222222 |
Cl.OC[C@H]1OC(OC[C@H]2OC(O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
| -2.571748 |
CHEMBL1203920
|
Solubility in water
| 540.899 | -7.1496 | 268.68 | 1 |
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)C(=O)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](CCCNC(=N)N)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
| -6 |
CHEMBL4852769
|
Solubility of the compound in bis-tris propane at pH 7.5 by UPLC analysis
| 4,809.441 | -19.01236 | 1,974.41 | 0.600939 |
Nc1nc(-c2ccco2)c2nnn(Cc3ccc([N+](=O)[O-])cc3)c2n1
| -4.522879 |
CHEMBL505977
|
Aqueous solubility in phosphate buffered saline
| 337.299 | 2.02 | 138.79 | 0.066667 |
COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1
| -4.528708 |
CHEMBL4444359
|
Solubility of compound in pH 6.8 sodium phosphate buffer at 10 mmol
| 432.476 | 4.8654 | 92.87 | 0.24 |
Nc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)cn1
| -4.451154 |
CHEMBL1632261
|
Solubility of the compound in water at pH 7.0 by HPLC
| 367.365 | 2.4133 | 118.33 | 0.222222 |
COc1cccc(CNCCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O
| -5.376751 |
CHEMBL1834978
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 441.575 | 5.326 | 66.41 | 0.25 |
COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)cc(=O)c2c1
| -6 |
CHEMBL5204814
|
Solubility of the compound in phospahte-buffered saline buffer at pH 7.4 by shake flask method
| 320.266 | 4.4874 | 39.44 | 0.117647 |
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)NCc1ccccn1)C(C)C
| -4.774713 |
CHEMBL263683
|
Aqueous solubility (37 degree C)
| 750.038 | 5.5474 | 142.12 | 0.674419 |
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O)N2
| -3.676648 |
CHEMBL567910
|
Aqueous solubility at pH 7.4
| 389.459 | 2.2868 | 79.26 | 0.227273 |
Cc1ccc(NC(=O)c2cc(C(F)(F)F)ccn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
| -5.853872 |
CHEMBL5077689
|
Solubility of the compound at pH 7.4
| 511.5 | 5.59832 | 89.55 | 0.296296 |
O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -6.05686 |
CHEMBL4645216
|
Aqueous solubility at pH 7.4 by pION method
| 501.548 | 7.6281 | 40.54 | 0.258065 |
O=C(Cc1cccc2cnccc12)Nc1ccsc1-c1cscn1
| -4.045757 |
CHEMBL1288100
|
Solubility of compound in Hank's buffered salt solution
| 351.456 | 4.601 | 54.88 | 0.055556 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1csc(-c3ccc(C(F)(F)F)cc3)n1)C2
| -5.182635 |
CHEMBL584287
|
Solubility in water at pH 7 at 20 degC
| 426.376 | 3.9114 | 92.31 | 0.294118 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccccc3)ccc12
| -4.49485 |
CHEMBL1834836
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 415.512 | 5.6413 | 46.18 | 0.192308 |
COc1ccccc1C(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
| -4.561864 |
CHEMBL3397352
|
Aqueous solubility of the compound by HPLC method
| 494.451 | 3.5545 | 105.88 | 0.285714 |
CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C)CC2
| -5.508638 |
CHEMBL3408820
|
Solubility of the compound in phosphate buffer at pH 7.4 at 25 degC by turbimetric method
| 452.664 | 6.0602 | 42.31 | 0.481481 |
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OP(=O)(O)O)C(C)(C)C
| -3.496846 |
CHEMBL4583881
|
Aqueous solubility of the compound in pH 4 acetate buffer by RP-UPLC analysis
| 784.848 | 4.3286 | 217.75 | 0.447368 |
Cc1nc(CC(C)C)cc(-c2nc(-c3ccc(O[C@@H]4CCC(=O)NC4)c(F)c3)no2)n1
| -4.197499 |
CHEMBL3753479
|
Equilibrium solubility of the compound in citric acid monohydrate/Na2HPO4 dihydrate buffer at pH 6.8 after 24 hrs by RP-HPLC analysis
| 425.464 | 3.49702 | 103.03 | 0.409091 |
O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1
| -5.522879 |
CHEMBL4102715
|
Aqueous solubility of the compound at pH 7.4 at 200 uM after 90 mins by UV-spectrophotometric method
| 470.533 | 3.7072 | 112.5 | 0.230769 |
COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCCC3)cc1.Cl
| -2.59955 |
CHEMBL3827562
|
Aqueous solubility of compound
| 357.925 | 5.141 | 12.47 | 0.363636 |
CCCN(CCC)c1c(O)nc(-c2c(C)cc(C)cc2OC)nc1CC
| -4.97349 |
CHEMBL82112
|
Solubility (pH 7.4)
| 357.498 | 4.66344 | 58.48 | 0.52381 |
Cc1ccc(C)c(N)c1
| 1.664746 |
CHEMBL249120
|
Solubility in water
| 121.183 | 1.88564 | 26.02 | 0.25 |
Cc1nc2c(-c3cnn(C)c3)cnn2c(NCc2ccccn2)c1C
| -4.366532 |
CHEMBL4868410
|
Aqueous solubility of the compound at pH 7.4
| 333.399 | 2.75374 | 72.93 | 0.222222 |
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
| -3.86213 |
CHEMBL1034
|
Aqueous solubility of the compound in 0.1 M phosphate buffer at pH 5.2 by HPLC analysis
| 318.135 | 0.0334 | 52.16 | 0.071429 |
CC(C)[C@H](N)C(=O)OCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CO[N+](=O)[O-])C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.Cl
| -4.599361 |
CHEMBL3127847
|
Aqueous equilibrium solubility of the compound after 24 hrs by HPLC analysis
| 739.391 | 7.3997 | 157.29 | 0.871795 |
NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)n1
| -3.524329 |
CHEMBL214367
|
Solubility at pH 7.4
| 603.651 | 4.215 | 158.67 | 0.28125 |
CC(C)=CCC[C@@H](C)CC(=O)Oc1cc(C(C)C)ccc1C
| -3.732477 |
CHEMBL4461929
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 302.458 | 5.79642 | 26.3 | 0.55 |
CC1CN(c2nc(SCCc3ccc(NC(=O)C(F)(F)F)cc3)c(C#N)c3c2COC(C)(C)C3)CC(C)O1
| -4.90309 |
CHEMBL3400643
|
Aqueous solubility of the compound by nephlometric method
| 548.631 | 5.25378 | 87.48 | 0.518519 |
COc1ccccc1C(=O)Nc1cc2c(cc1N1CCN[C@H](C)C1)n(C)c(=O)n2C
| -3.469229 |
CHEMBL3827280
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 409.49 | 1.936 | 80.53 | 0.363636 |
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl
| -2.169422 |
CHEMBL1607
|
Aqueous solubility determined in pH 5 acetate buffer
| 457.914 | 2.2686 | 104.89 | 0.347826 |
CCCN(CCC)c1c(C)nc(-c2ccc(OC)cc2OC)n(C)c1=O
| -3.937615 |
CHEMBL312336
|
Solubility (pH 7.4)
| 359.47 | 3.39932 | 56.59 | 0.5 |
CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CCOC)CC1
| -4.886057 |
CHEMBL481606
|
Aqueous solubility of the compound
| 518.445 | 4.5512 | 92.95 | 0.36 |
COc1cc(/C=C/C(=O)/C(CC(=O)O)=C(O)/C=C/c2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O
| -2.79588 |
CHEMBL1922724
|
Aqueous solubility of the compound at pH 7.4
| 510.495 | 4.1369 | 145.66 | 0.185185 |
CC(=O)N(C)Cc1ccc(CN(C)C(C)=O)cc1
| -4 |
CHEMBL3120727
|
Solubility of the compound in water
| 248.326 | 1.6432 | 40.62 | 0.428571 |
O=C(NC1CCN(C2CCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
| -4.124939 |
CHEMBL2443132
|
Solubility of the compound in neutral buffer at pH 7
| 508.531 | 4.5901 | 151.2 | 0.384615 |
CCc1cccc2c(C(=O)O)c(O)c(C3(c4ccc(C(F)(F)F)cc4)CC3)nc12
| -3.20562 |
CHEMBL1215914
|
Aqueous solubility of the compound at pH 6.6
| 401.384 | 5.2997 | 70.42 | 0.272727 |
CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2
| -4.161151 |
CHEMBL2170943
|
Aqueous solubility in pION's buffer at pH 7.4
| 425.529 | 4.1251 | 61.44 | 0.304348 |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CC(=O)N3CCOCC3)CC2)nc2sccc12
| -4.170667 |
CHEMBL4798992
|
Solubility of compound in water at pH 7
| 506.632 | 3.70722 | 103.61 | 0.461538 |
O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
| -2.278056 |
CHEMBL4080667
|
Aqueous solubility of the compound in pH 6.5 solution
| 341.451 | 1.9445 | 60.77 | 0.666667 |
COc1ccc2c(=O)c3c([nH]c2c1)CC(C)(C)CC3
| -4.036212 |
CHEMBL1802661
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 257.333 | 3.0516 | 42.09 | 0.4375 |
CC(C)(C)CC(=O)Nc1ccc2c(c1)CCc1cnc(Nc3ccc(S(N)(=O)=O)cc3)nc1-2
| -4.713751 |
CHEMBL1086087
|
Aqueous solubility in at pH 7.4
| 465.579 | 4.0079 | 127.07 | 0.291667 |
O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)cc1
| -3.233587 |
CHEMBL4578385
|
Solubility of the compound at pH 7.4
| 428.246 | 6.0056 | 59.3 | 0 |
O=C(Nc1ccc(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)nc2)cc1)Nc1cccc(C(F)(F)F)c1
| -4.30103 |
CHEMBL4092694
|
Solubility of the compound in HBSS/HEPES/BSA buffer of pH 6.8 by nephelometry
| 498.461 | 5.1006 | 111.63 | 0.2 |
O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
| -4.853872 |
CHEMBL3311329
|
Equilibrium solubility of the compound at pH 7.4
| 942.548 | 8.0365 | 128.36 | 0.311111 |
C[C@@H]1CN(CC2CCCCO2)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1
| -3.201616 |
CHEMBL3948466
|
Solubility of the compound at pH 7
| 394.519 | 4.4543 | 57.7 | 0.478261 |
Cc1nc(CCN(C)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2)no1
| -3.30103 |
CHEMBL4640751
|
Solubility in PH 7.4 buffer by 1D 1H qNMR analysis
| 390.443 | 3.59402 | 92.25 | 0.272727 |
CC(C)c1noc(N2CCN(c3ncc(OCc4ccc(S(C)(=O)=O)cc4F)cn3)[C@H](C)C2)n1
| -6 |
CHEMBL3358014
|
Solubility in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC
| 490.561 | 2.8197 | 114.55 | 0.454545 |
CN(C)c1ccc(N2C(=O)CN(Cc3ccc(F)cc3)C2=S)cc1Cl
| -5.677781 |
CHEMBL4204461
|
Solubility in phosphate buffered saline at pH 7.4 at 50 uM incubated overnight by liquid chromatography/tandem mass spectrometric analysis
| 377.872 | 3.6788 | 26.79 | 0.222222 |
O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc(C(F)(F)F)[nH]c2-c2ccnc(NCCN3CCNC3=O)n2)c1
| -5.124939 |
CHEMBL254965
|
Aqueous solubility in NaH2PO4 at pH 7.4 after 24 hrs by HPLC
| 584.99 | 4.8242 | 127.93 | 0.222222 |
CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccc(C)s4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
| -5.307468 |
CHEMBL307461
|
Aqueous solubility was determined
| 811.947 | 3.20822 | 215.22 | 0.595238 |
Cc1ccc(C(C)C)cc1OC(=O)CCC(=O)NCCN.Cl
| -0.911895 |
CHEMBL4539691
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 328.84 | 2.30072 | 81.42 | 0.5 |
CN1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4 |
CHEMBL496581
|
Aqueous solubility of the compound
| 559.632 | 2.9017 | 103.86 | 0.458333 |
O=C(NCCCCNC(=O)NCCC12CC3CC(CC(C3)C1)C2)NCCC12CC3CC(CC(C3)C1)C2
| -4 |
CHEMBL4644608
|
Solubility of compound in pH 7.4 sodium phosphate buffer
| 498.756 | 5.578 | 82.26 | 0.933333 |
COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1
| -3.489455 |
CHEMBL426161
|
Aqueous solubility at pH 7.4
| 442.947 | 4.7646 | 68.74 | 0.391304 |
CCCC[S+]([O-])c1sc2nc(-c3cocn3)nc(-c3ccccc3)c2c1N
| -4.032241 |
CHEMBL4092188
|
Aqueous solubility of compound in pH 7 citrate buffer using amorphous form after 16 hrs by LC-MS/MS analysis
| 398.513 | 4.5032 | 100.89 | 0.210526 |
CN(C)Cc1cccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)n1
| -3.922997 |
CHEMBL596174
|
Aqueous solubility of compound
| 368.51 | 3.8914 | 66.3 | 0.368421 |
C[S+]([O-])c1cccc(-c2ccc3ncc(-c4cccc([S+](C)[O-])c4)n3n2)c1
| -3.69897 |
CHEMBL4476063
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 395.509 | 3.5381 | 76.31 | 0.1 |
COc1ccc(C2=NN(C(C)=O)C(c3cc(OC)cc(OC)c3)O2)cc1
| -4.026872 |
CHEMBL565585
|
Relative aqueous solubility at pH 7.4 by filter plate assay
| 356.378 | 2.9515 | 69.59 | 0.263158 |
N#Cc1ccc2c(c1)C[C@H](CO)N[C@@H]2c1cc(F)cc(Cl)c1
| -3.867266 |
CHEMBL5192928
|
Solubility of the compound in JP2 solution at pH 6.8 measured after 3 hrs by UHPLC analysis
| 316.763 | 2.94678 | 56.05 | 0.235294 |
C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1
| -5.522879 |
CHEMBL2086693
|
Aqueous solubility of the compound at pH 7.4 in phosphate buffer
| 446.393 | 2.43918 | 117.09 | 0.368421 |
O=c1c2c([nH]c3ccc(-c4ccc(C(F)(F)F)cc4)cc13)CCSC2
| -5.69897 |
CHEMBL1802721
|
Aqueous solubility of the compound
| 361.388 | 5.0032 | 32.86 | 0.210526 |
Cc1cc(-c2ccc3c([C@@H]4CCCC[C@H]4C(=O)Nc4cn(C)nc4C(N)=O)noc3c2)n[nH]1
| -4.568636 |
CHEMBL4472842
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by UPLC/MS/MS analysis
| 447.499 | 3.27122 | 144.72 | 0.347826 |
CN(C)CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccsc2CC3)cc1
| -4.076732 |
CHEMBL1085881
|
Aqueous solubility in at pH 7.4
| 429.571 | 2.8872 | 87.22 | 0.3 |
CCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -5.243662 |
CHEMBL302505
|
Solubility in water using 0.1 M pH 7.4 phosphate buffer by LC-MS/MS method
| 350.503 | 3.768 | 67.43 | 0.9 |
COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2ccccc2c1
| -4.016043 |
CHEMBL569639
|
Solubility at pH 7.4 by direct UV method
| 393.262 | 3.8067 | 68.29 | 0.0625 |
CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCC(N)C(=O)O
| -2.21467 |
CHEMBL301881
|
Solubility (phosphate buffer, pH 7.4)
| 772.945 | 1.304 | 266.96 | 0.605263 |
COC(=O)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
| -5.732829 |
CHEMBL3104630
|
Aqueous solubility of the crystalline form of compound in phosphate buffer at pH 6.5
| 540.542 | 6.4809 | 83.14 | 0.285714 |
CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(CCC5CCOCC5)c4)ccnc3[nH]2)CC1
| -3.431798 |
CHEMBL5198594
|
Solubility of the compound in phosphate buffer at pH 7.4
| 491.636 | 3.4759 | 83.46 | 0.535714 |
CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N(C)c2ccccn2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O
| -4.769551 |
CHEMBL3220757
|
Solubility of the compound in phosphate buffered saline at pH 7.4 after 4 hrs by LC-MS/MS analysis
| 871.045 | 3.3876 | 227.8 | 0.468085 |
Cn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F
| -4.09691 |
CHEMBL4534060
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by UPLC/MS/MS analysis
| 445.445 | 4.4568 | 92.67 | 0.363636 |
CS(=O)(=O)[O-].C[N+](C)(C)CCOC(=O)Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
| -2.29811 |
CHEMBL298046
|
Solubility in water at 3.9 pH
| 595.98 | 3.6068 | 140.76 | 0.347826 |
O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
| -3.878587 |
CHEMBL499520
|
Aqueous solubility at pH 6.5 buffer
| 438.546 | 3.7573 | 85.36 | 0.5 |
Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccn3)C2=O)cc1
| -7.916447 |
CHEMBL5182870
|
Aqueous solubility of the compound
| 412.493 | 4.1221 | 88.32 | 0.16 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12
| -3.120053 |
CHEMBL566665
|
Aqueous solubility at pH 4.0
| 474.63 | 4.48312 | 65.54 | 0.37037 |
CCCCc1ccc(NC(=O)N2CCCN(C(=O)CCC3CCCC3)CC2)cc1
| -5.124481 |
CHEMBL1762277
|
Aqueous solubility of the compound at pH 7.4
| 399.579 | 5.0658 | 52.65 | 0.666667 |
OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
| -3.69897 |
CHEMBL1744450
|
Solubility at pH 7
| 1,008.876 | -15.1428 | 537.36 | 1 |
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