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
|
|---|---|---|---|---|---|---|---|
NC(Cc1ccc(B(O)O)cc1)C(=O)NC(COC(CO)CO)COC(CO)CO
| 0.079181 |
CHEMBL47215
|
Solubility in water at room temperature
| 430.263 | -4.5394 | 194.96 | 0.611111 |
O=C(O)CC1CCOC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
| -3.735182 |
CHEMBL4075203
|
Solubility of the compound at pH 7
| 474.483 | 4.884 | 91.34 | 0.458333 |
Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cnn(C)n2)c1
| -3.157224 |
CHEMBL4859466
|
Equilibrium solubility of compound in buffer at pH 6.8 incubated over night under shaking condition by LC-MS/MS analysis
| 416.507 | 1.48392 | 136.02 | 0.315789 |
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(-c5ccccn5)cccc4C3O)c12
| -3.862068 |
CHEMBL3747339
|
Solubility of crystalline form of compound in 50 mM potassium phosphate buffer at pH 6.5 by UV-Vis HPLC analysis
| 509.526 | 2.78112 | 139.12 | 0.185185 |
CC(C)c1cccc(NC(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)c1
| -3.161455 |
CHEMBL4207813
|
Aqueous solubility of the compound
| 478.596 | 6.0151 | 65.54 | 0.233333 |
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1
| -3.69897 |
CHEMBL5074750
|
Solubility of compound at pH 7.4
| 803.988 | -0.89153 | 326.7 | 0.583333 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(-c3ccc(C(F)(F)F)nc3)cn1)C2
| -4.194281 |
CHEMBL1630829
|
Solubility of the compound in water at pH 7.0 by HPLC
| 422.323 | 2.6399 | 118.09 | 0.294118 |
CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
| -4.468521 |
CHEMBL415247
|
Solubility of the compound in 10 mM phosphate buffer at pH 3 after 90 mins by LC/MS analysis
| 465.638 | 3.5526 | 84.83 | 0.535714 |
Nc1c(C(=O)c2cccc(-c3cccnc3)c2)cnn1-c1ccc(F)cc1F
| -1.546227 |
CHEMBL203926
|
Aqueous solubility of the compound
| 376.366 | 4.0257 | 73.8 | 0 |
Nc1nc2c(cnn2CCN2CCOCC2)c2nn(Cc3cccc(Cl)c3)c(=O)n12
| -4.60206 |
CHEMBL1762515
|
Solubility of the compound at pH 7.4
| 428.884 | 0.8568 | 108.5 | 0.368421 |
CC(C)(C)C(=O)OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])OC(=O)C(C)(C)C.[Na+].[Na+]
| -1.288935 |
CHEMBL34194
|
The aqueous solubility in phosphate buffer
| 457.091 | -3.6313 | 132.86 | 0.818182 |
CCCCCCOc1cc(Cl)c(C(=O)CCN2CCOCC2)cc1Cl
| -5.853872 |
CHEMBL540471
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 388.335 | 4.8575 | 38.77 | 0.631579 |
CN(C)CCN1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccsc2)CC3)CC1
| -3.628932 |
CHEMBL3746133
|
Solubility of the compound in 50 mM ammonium acetate buffer at 250 uM at pH 7.4 after 24 hrs by UPLC/UV/TOF-MS analysis
| 463.655 | 2.842 | 51.63 | 0.48 |
CS(=O)(=O)c1ccc(/C(=N\N2CCCC2)C(=O)Nc2nccs2)cc1
| -4.845648 |
CHEMBL4641724
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.5
| 378.479 | 1.9852 | 91.73 | 0.3125 |
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1
| -3.22465 |
CHEMBL3617053
|
Aqueous solubility of compound
| 449.557 | 4.7145 | 88.16 | 0.043478 |
CN(C)CCNc1nccc(-c2sc(C3CCNCC3)nc2-c2ccc(F)cc2)n1
| -3.61261 |
CHEMBL4439775
|
Aqueous solubility of compound
| 426.565 | 3.8467 | 65.97 | 0.409091 |
COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1
| -4.460928 |
CHEMBL570360
|
Aqueous solubility at pH 7.4 by direct UV method
| 433.53 | 2.5795 | 88.18 | 0.380952 |
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
| -4.111306 |
CHEMBL3747513
|
Aqueous solubility of compound
| 413.481 | 3.51262 | 95.06 | 0.208333 |
CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cc(Cl)ccn4)ccc3N2C1
| -4.242148 |
CHEMBL606369
|
Solubility at pH 7.4
| 488.997 | 3.4081 | 92.17 | 0.434783 |
C[C@@H]1C[C@@H]2OC(=O)[C@@H](CN(C)CCO)[C@H]2C[C@]2(C)[C@@H](O)CC[C@@H]12.O=C(O)C(O)C(O)C(=O)O
| -1.608997 |
CHEMBL4514792
|
Aqueous solubility of compound at 25 degC
| 475.535 | -0.8472 | 185.06 | 0.863636 |
CCOC(=O)N1Cc2cc(-c3ccc(/C=C4/[N-]C(=S)NC4=O)s3)ccc2C1=O.[Na+]
| -3.04016 |
CHEMBL3103637
|
Aqueous solubility of the compound
| 435.462 | 0.6607 | 89.81 | 0.157895 |
CCN(CC)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
| -5.694968 |
CHEMBL213196
|
Aqueous solubility of the compound
| 495.414 | 5.8386 | 64.6 | 0.24 |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
| -3.687188 |
CHEMBL3400929
|
Solubility of the compound in phosphate buffer at pH 7.4 by chemi-luminescent nitrogen detection method
| 746.95 | 2.7443 | 186.04 | 0.560976 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cncc(-c3ccc(C(F)(F)F)cc3)c1)C2
| -5.17645 |
CHEMBL1629753
|
Solubility of the compound in water at pH 7.0 by HPLC
| 420.347 | 3.8499 | 92.31 | 0.263158 |
CCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC
| -2.530801 |
CHEMBL3315088
|
Solubility of the compound in propylene glycol-water at 50:50 ratio after 24 hrs at room temperature
| 441.311 | 3.736 | 86.75 | 0.35 |
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCCC1
| -4.337242 |
CHEMBL3896584
|
Solubility of the compound in phosphate buffer by high throughput method
| 387.361 | 4.6769 | 55.32 | 0.25 |
CS(=O)(=O)C1(c2cc(N3C4CCC3COC4)nc(-c3cncc4[nH]ccc34)n2)CC1
| -4.008774 |
CHEMBL4292532
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by LC-UV-MS analysis
| 425.514 | 2.4212 | 101.07 | 0.47619 |
Oc1c2c(nn1-c1nc3ccccc3s1)CCc1ccccc1-2
| -3.711928 |
CHEMBL1933786
|
Solubility of compound in phosphate buffered saline at pH 7.4
| 319.389 | 3.9532 | 50.94 | 0.111111 |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O
| -2.464369 |
CHEMBL223118
|
Solubility in 0.02 M sodium acetate buffer at pH 5.0
| 486.503 | -2.0674 | 228.38 | 0.421053 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OC)nn3c2)c1F
| -4.123665 |
CHEMBL2030238
|
Aqueous solubility of the compound at pH 7.4
| 425.417 | 2.4201 | 114.69 | 0.235294 |
CS(=O)(=O)Nc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)c1
| -4.522879 |
CHEMBL2420474
|
Aqueous solubility of the compound in buffer by turbidometric analysis
| 407.411 | 1.42198 | 137.71 | 0.052632 |
CCCCCCCCn1cc(CN2CCC(C)CC2)c2ccc(OC)cc21
| -4.347754 |
CHEMBL4084519
|
Aqueous solubility of compound at pH 7.4 at 25 degC after 24 hrs
| 370.581 | 6.2423 | 17.4 | 0.666667 |
CC(C)ONC(=N)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1
| -4.60206 |
CHEMBL204893
|
Solubility in phosphate buffer at pH 7.4
| 401.466 | 5.16807 | 101.36 | 0.125 |
COCCCn1c(=O)[nH]c2c(N)nc(C(F)(F)F)cc21
| -4.101037 |
CHEMBL1760435
|
Aqueous solubility of the compound
| 290.245 | 1.3621 | 85.93 | 0.454545 |
CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCNC(=O)C5)ccn4)C3)cc2OC)cc1
| -5.619789 |
CHEMBL4574414
|
Aqueous solubility of the compound in pH 7.2 phosphate buffered saline
| 544.652 | 3.2818 | 93.23 | 0.387097 |
CN1CCN(CCNc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)CC1
| -3.623423 |
CHEMBL4530907
|
Aqueous solubility of compound
| 481.645 | 3.5325 | 69.21 | 0.48 |
Clc1cccc2c(-c3nc(CN4CCOCC4)cs3)cn(CC3CCOCC3)c12
| -5.158351 |
CHEMBL1762811
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 7.4 by shake flask method
| 431.989 | 4.677 | 39.52 | 0.5 |
CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1
| -4.045757 |
CHEMBL1782535
|
Solubility of compound in HBSS buffer of pH 6.5 by LC-UV/MS
| 379.42 | 2.48408 | 98.56 | 0.3 |
Cc1cc2cn3c4ccc(O)cc4[nH]c(=N)c3c2cc1C
| -1.850781 |
CHEMBL3416412
|
Solubility in water at 25 degC sonicated for 10 mins by HPLC method
| 277.327 | 3.37571 | 64.28 | 0.117647 |
C[C@@](CCN1Cc2cc(C#CC#CC3(F)CNC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
| -3.396911 |
CHEMBL4463179
|
Solubility of compound at pH 7 incubated for 24 hrs by LC/UV analysis
| 436.465 | -0.363 | 120.74 | 0.473684 |
O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12
| -3.172217 |
CHEMBL1234570
|
Water solubility of the compound measured by UV-Visible spectral analysis
| 297.336 | 2.7758 | 102.29 | 0.5 |
O=C(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -4.60263 |
CHEMBL419810
|
Solubility in water using 0.1 M pH 7.4 phosphate buffer by LC-MS/MS method
| 280.368 | 2.1192 | 78.43 | 0.866667 |
COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)cc4)nc3)c2c1
| -4.113509 |
CHEMBL4226338
|
Aqueous solubility of the compound by turbidity-based assay
| 412.415 | 5.1882 | 62.83 | 0.181818 |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC
| -2.828431 |
CHEMBL4792874
|
Aqueous solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by UPLC analysis
| 3,098.767 | -13.06289 | 1,315.9 | 0.70073 |
COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)CC2c2ccc(C(F)(F)F)cc2)cc1
| -4.546423 |
CHEMBL571041
|
Aqueous solubility at pH 7.4 by direct UV method
| 457.474 | 3.1996 | 78.95 | 0.35 |
O=C(NC[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1)C(F)F
| -4.524329 |
CHEMBL3740989
|
Solubility of compound in distilled water after 24 hrs by HPLC analysis
| 431.374 | 2.7799 | 89.35 | 0.2 |
c1cc(-c2ccc3ncnc(Nc4cncnc4)c3c2)cc(N2CCOCC2)c1
| -4.283162 |
CHEMBL4173238
|
Aqueous solubility of the compound
| 384.443 | 3.667 | 76.06 | 0.181818 |
NC(=O)CNC[C@@H]1CC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccccc1
| -2.905334 |
CHEMBL212439
|
Solubility in sodium acetate/acetic acid buffer at pH 5
| 474.445 | 4.8781 | 64.35 | 0.434783 |
Cc1ccoc1C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
| -5.650455 |
CHEMBL4764213
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 411.38 | 3.91292 | 83.81 | 0.368421 |
CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(CF)CF)c2)n1)OCC
| -4.779283 |
CHEMBL5081517
|
Aqueous solubility of the compound at pH 6.5 using amorphous form of sample
| 601.565 | 5.2412 | 135.05 | 0.36 |
CC(C)NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1
| -4.229148 |
CHEMBL1258347
|
Solubility of the compound at pH 7
| 426.546 | 2.7667 | 93.36 | 0.380952 |
Cn1cc(C(=O)Nc2ccc(-c3ccncc3)c(C(F)(F)F)c2)c(=O)c2ccccc21
| -4.820565 |
CHEMBL1938948
|
Solubility of the compound in 0.010 M aqueous hydrogen chloride at pH 7.4
| 423.394 | 4.8716 | 63.99 | 0.086957 |
Cc1ccc(NC(=O)c2cc(OCCO)nc(OC(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
| -6.387216 |
CHEMBL5082738
|
Solubility of the compound at pH 7.4
| 569.561 | 4.55202 | 128.24 | 0.344828 |
CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
| -3.908858 |
CHEMBL4862932
|
Solubility of the compound in water
| 462.907 | 5.3878 | 56.32 | 0.272727 |
CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
| -5.522879 |
CHEMBL573426
|
Aqueous solubility of the compound at pH 7.4
| 629.825 | -0.8355 | 217.69 | 0.75 |
COc1ccc(C(=O)O[C@H]2[C@H](OC(=O)c3ccc(OC)cc3)[C@@H](CO)O[C@H]2n2cnc3c(OC)ncnc32)cc1
| -5.30103 |
CHEMBL345890
|
Solubility (phosphate buffered saline)
| 550.524 | 2.193 | 153.35 | 0.296296 |
N#Cc1ccc(-n2c(=O)[nH]c3ccccc32)cc1C(F)(F)F
| -5.102373 |
CHEMBL2011368
|
Aqueous solubility of the compound
| 303.243 | 3.20928 | 61.58 | 0.066667 |
C[C@@H]1c2ncn(-c3ccc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
| -4.537602 |
CHEMBL3895947
|
Solubility of the compound in phosphate buffer at pH 7 at 30 degC after 3 days
| 438.812 | 4.8381 | 51.02 | 0.25 |
Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1CO
| -0.859159 |
CHEMBL59462
|
Compound was evaluated for the aqueous solubility (AS) in mg/mL (Measured in 0.2 M phosphate buffer of pH 7.4)
| 469.972 | 4.16858 | 121.53 | 0.263158 |
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)CC1
| -4.60206 |
CHEMBL590304
|
Aqueous solubility of the compound
| 659.749 | 4.4546 | 130.16 | 0.517241 |
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3Cl)ccc12
| -5.376751 |
CHEMBL1835109
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 481.974 | 6.3576 | 46.18 | 0.222222 |
C=CC(=O)Nc1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl
| -4.39794 |
CHEMBL3590117
|
Solubility of the compound in aqueous phosphate buffer at 25 degC at pH 7.4 after 24 hrs
| 372.856 | 4.194 | 75.28 | 0.263158 |
O=C(NOCCO)c1cc(/C=N/OCCO)c(F)c(F)c1Nc1ccc(I)cc1F
| -5.080922 |
CHEMBL464239
|
Solubility in 50 mM phosphate buffer at pH 6.5 after 2 hrs
| 539.248 | 2.4486 | 112.41 | 0.222222 |
COc1ccc2c(c1)c(CC(=O)OCCOC(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1
| -6.601946 |
CHEMBL1765572
|
Aqueous solubility of the compound in 0.1 M citric acid buffer at pH 3 after 4 hrs by HPLC analysis
| 443.883 | 3.94902 | 83.83 | 0.26087 |
CCNC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
| -4.522879 |
CHEMBL2057293
|
Aqueous solubility of the compound in phosphate buffer by turbidimetric method
| 360.542 | 4.2859 | 58.2 | 0.909091 |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4F)cn3n2)c1)N1CCC(F)(F)C1
| -5.356547 |
CHEMBL4462886
|
Solubility of the compound in pH 7.4 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis
| 456.403 | 4.6094 | 75.42 | 0.181818 |
COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNCC1)n(C)c(=O)n2C
| -3.466772 |
CHEMBL3827560
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 395.463 | 1.5475 | 80.53 | 0.333333 |
Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
| -3.90309 |
CHEMBL244936
|
Aqueous solubility at pH 7.2
| 409.961 | 5.14572 | 38.13 | 0.416667 |
COC(=O)NCc1ccc(Cl)cc1CNC(=O)CC1=C(C)CCN(NCc2cccc(C(=O)OC)c2)C1=O
| -3.79588 |
CHEMBL4588678
|
Solubility of the compound in phosphate buffer at pH 7.4 at 25 degC after 24 hrs by ultraperformance LC/MS/MS method
| 543.02 | 3.2425 | 126.07 | 0.333333 |
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
| -7.262959 |
CHEMBL175691
|
Aqueous solubility of the compound at pH 7
| 366.428 | 4.9891 | 97.42 | 0.090909 |
Oc1c2c(nn1-c1nc3ccccc3[nH]1)CCc1ccccc1-2
| -4.250042 |
CHEMBL1933788
|
Solubility of compound in phosphate buffered saline at pH 7.4
| 302.337 | 3.2198 | 66.73 | 0.111111 |
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3F)c(F)c2)cc1
| -4.60206 |
CHEMBL4287674
|
Solubility of the compound in KH2PO4/Na2HPO4 buffer at pH 6.8 by shake-flask method
| 518.557 | 4.995 | 92.34 | 0.230769 |
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1
| -4.154902 |
CHEMBL4101901
|
Aqueous solubility of the compound at pH 7.4
| 485.649 | 6.3931 | 49.77 | 0.366667 |
CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
| -1.589885 |
CHEMBL555186
|
Aqueous solubility (25 degree C)
| 388.942 | 2.7939 | 89.26 | 0.3125 |
COC(=O)C1=C(C)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1
| -3.287901 |
CHEMBL4441588
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 345.399 | 2.9944 | 63.58 | 0.235294 |
COCc1nnc(-c2cnc(-c3ccc(C#N)cc3C)cn2)n1-c1ccc(OC)nc1
| -4.236202 |
CHEMBL469005
|
Aqueous solubility at pH 7.2
| 413.441 | 3.1214 | 111.63 | 0.181818 |
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(C4CC4)c3c2)c1Cl
| -3.551249 |
CHEMBL1939071
|
Solubility of the compound at pH 7.4
| 451.911 | 4.0318 | 116.84 | 0.315789 |
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CC[C@H](F)C1
| -4.259637 |
CHEMBL3910270
|
Solubility of the compound in phosphate buffer by high throughput method
| 405.351 | 4.6249 | 55.32 | 0.25 |
COc1cc(/C=C/C2=CC(=O)CC(c3ccc(O)c(OC)c3)N2CCCO)ccc1O
| -4.201349 |
CHEMBL3900987
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 24 hrs by shake flask method
| 425.481 | 3.4106 | 99.46 | 0.291667 |
N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(-c4ncco4)cc3)cc2)n1
| -4.769551 |
CHEMBL4847272
|
Solubility of compound in aqueous buffer at pH 6.8 by HPLC analysis
| 406.402 | 2.5894 | 142.18 | 0.15 |
CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
| -7.254686 |
CHEMBL3327072
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 359.514 | 4.1427 | 61.44 | 0.619048 |
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2cn[nH]c2-3)C(=O)O1
| -4.38584 |
CHEMBL247736
|
Aqueous solubility in potassium phosphate buffer at pH 6.5 by laser nephrometry
| 340.383 | 2.0267 | 87.32 | 0.388889 |
O=C(OCCCOC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1)c1cc(O)c(OCc2ccccc2)c(O)c1
| -4.585027 |
CHEMBL5281934
|
Aqueous solubility of compound assessed as Cmax incubated for 3 days by UV spectrophotometer based shake-flask method
| 560.555 | 5.0709 | 151.98 | 0.16129 |
C[C@H]1COc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
| -2.746223 |
CHEMBL3609574
|
Aqueous solubility of the compound in water
| 362.357 | 1.7533 | 92 | 0.444444 |
Cc1cc(-c2cnn3c(NCC4CCOCC4)cc(NC4CCCC4)nc23)ccc1C(=O)NC1CC1
| -5.197624 |
CHEMBL4456423
|
Solubility of the compound at pH 7.4
| 488.636 | 4.78992 | 92.58 | 0.535714 |
C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc(NC(=O)Nc3cnn(C)c3)cc2)n1
| -4.251812 |
CHEMBL3410646
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 485.57 | 2.2908 | 131.34 | 0.363636 |
CC(=O)NC[C@H]1CN(c2ccc(NC[C@H](O)COc3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)c(F)c2)C(=O)O1
| -4.091515 |
CHEMBL3126095
|
Aqueous solubility of the compound by HPLC analysis
| 591.568 | 1.7392 | 158.77 | 0.407407 |
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)OC(=O)OC(OC(=O)C1(N)CC1)C(C)C)C(C)(C)C
| -4.509046 |
CHEMBL5173882
|
Aqueous solubility of compound at pH 6.5 by UPLC analysis
| 904.075 | 5.3891 | 238.84 | 0.510638 |
C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
| -5 |
CHEMBL2325697
|
Aqueous solubility of the compound at pH 7.4
| 412.515 | 2.8837 | 88.18 | 0.428571 |
CCCCCCCCn1c2c(c3cc(-c4cnc(N)nc4)ccc31)CNCC2
| -5.200659 |
CHEMBL3408815
|
Solubility of the compound in phosphate buffer at pH 7.4 at 25 degC by turbimetric method
| 377.536 | 4.6867 | 68.76 | 0.478261 |
Oc1c(Br)cc(Br)c2nc3ccccc3nc12
| -3.60206 |
CHEMBL1802198
|
Aqueous solubility of compound in media after 16 hrs
| 354.001 | 4.0136 | 46.01 | 0 |
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](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)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)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=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](CO)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 |
CHEMBL4860505
|
Solubility of the compound in lactate at pH 4 by UPLC analysis
| 5,007.785 | -21.55862 | 2,064.7 | 0.659091 |
CCc1c(Cl)c(OCC(=O)N2CCC(O)CC2)c(Cl)c(OCC(=O)N2CCC(O)CC2)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@H]1C
| -3.798852 |
CHEMBL4785672
|
Aqueous solubility of the compound in phosphate buffer at pH 7 after 5 hrs by UHPLC analysis
| 1,340.392 | 5.5474 | 325.74 | 0.681818 |
O=C(c1ccc(F)cc1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
| -5.455534 |
CHEMBL3397360
|
Aqueous solubility of the compound by HPLC method
| 482.415 | 3.685 | 96.65 | 0.25 |
CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)c4nccs4)ccc32)CC1
| -4.362318 |
CHEMBL1950934
|
Solubility of the compound in water
| 460.625 | 3.8816 | 85.16 | 0.5 |
CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1.NC1CCCCC1
| -2.696071 |
CHEMBL1818144
|
Aqueous solubility of the compound
| 496.673 | 7.2817 | 112.65 | 0.740741 |
Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
| -5.949234 |
CHEMBL1934442
|
Solubility in aqueous buffer solution at pH 6.8
| 311.388 | 4.5636 | 52.51 | 0.142857 |
CCCCC(CC)OC(=O)C1CCCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)C1
| -5.621822 |
CHEMBL2070333
|
Solubility in water using 0.1 M pH 7.4 phosphate buffer by LC-MS/MS method
| 418.622 | 5.3252 | 67.43 | 0.92 |
O=S(=O)(c1cccnc1)N1CCc2[nH]c3ccccc3c2C1
| -4.696733 |
CHEMBL5199208
|
Solubility of compound in pH 6.5 phosphate buffer by nephelometry
| 313.382 | 2.3099 | 66.06 | 0.1875 |
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](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](Cc2cnc[nH]2)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 |
CHEMBL4857768
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,758.393 | -19.87696 | 1,971.75 | 0.609524 |
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