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
|
|---|---|---|---|---|---|---|---|
CCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4cccs4)cc4cnc5[nH]ccc5c43)cn2)C1
| -4.692483 |
CHEMBL4869338
|
Aqueous solubility of compound by HPLC analysis
| 491.602 | 3.70608 | 112.6 | 0.26087 |
Nc1nc(Nc2ccc3nc(-c4ccc(F)cc4)cc(N)c3c2)cc(-c2ccc(C(F)(F)F)cc2)n1
| -2.610834 |
CHEMBL2152074
|
Solubility of the compound in 0.1 M phosphate buffer after 24 hrs by UV/MS analysis
| 490.464 | 6.4247 | 102.74 | 0.038462 |
COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
| -5.619789 |
CHEMBL4207737
|
Aqueous solubility of compound at pH 7.4
| 360.414 | 2.96804 | 90.13 | 0.235294 |
COc1cc(S(C)(=O)=O)cc2c1N(C(=O)OCCC1CCN(C(=O)OC(C)(C)C)CC1)CC2
| -3.877406 |
CHEMBL3113836
|
Aqueous solubility of the compound in buffer at pH 6.8 by HPLC analysis
| 482.599 | 3.635 | 102.45 | 0.652174 |
COc1ccc(C2=NN(C(C)=O)C(c3cc(OC)ccc3OC)O2)cc1
| -3.5867 |
CHEMBL570409
|
Relative aqueous solubility at pH 7.4 by filter plate assay
| 356.378 | 2.9515 | 69.59 | 0.263158 |
N#Cc1ccc(O[C@H](c2cnc(C3CC3)nc2)[C@@H](NC(=O)C(F)(F)F)C2CC2)c(Br)c1
| -4.065502 |
CHEMBL4216649
|
Aqueous solubility of the compound
| 495.299 | 4.56538 | 87.9 | 0.428571 |
CCC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
| -4.721246 |
CHEMBL2349339
|
Solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs by HPLC analysis
| 375.523 | 3.5337 | 96.95 | 0.352941 |
O=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
| -4.60206 |
CHEMBL495536
|
Aqueous solubility of the compound
| 545.605 | 2.5595 | 112.65 | 0.434783 |
CC(=O)OCc1ccccc1N(C)C(=O)OC[n+]1cnn(C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)c1.[Cl-]
| -2.850753 |
CHEMBL292098
|
Solubility in water
| 709.175 | 2.43308 | 134.45 | 0.235294 |
COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1nccs1
| -4.144515 |
CHEMBL1645022
|
Aqueous solubility of the compound
| 404.495 | 2.9089 | 58.56 | 0.227273 |
CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.O=C(O)C(F)(F)F
| -2.476753 |
CHEMBL4082645
|
Aqueous solubility of compound
| 509.568 | 7.0133 | 49.77 | 0.233333 |
Cc1cc(C)n(-c2nc(-c3ccc(F)cc3)c(C(N)=O)c(=O)[nH]2)n1
| -3.958607 |
CHEMBL4777076
|
Aqueous solubility of compound at pH 7.4
| 327.319 | 1.47744 | 106.66 | 0.125 |
O=C(NCc1cc(-c2ccco2)on1)NCC12CC3CC(CC(C3)C1)C2
| -4.124939 |
CHEMBL3633668
|
Solubility of compound in sodium phosphate buffer at pH 7.4
| 355.438 | 3.9502 | 80.3 | 0.6 |
O=C(c1ccc2cc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2n1)N1CCNCC1
| -3.823909 |
CHEMBL3971777
|
Solubility of the compound in phosphate buffer by high throughput method
| 465.453 | 3.366 | 88.6 | 0.238095 |
CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCCC5)CC4)cc23)ccc1=O
| -4.102373 |
CHEMBL5197170
|
Solubility of the compound in phosphate buffer at pH 7.4
| 461.61 | 4.1644 | 74.23 | 0.518519 |
CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.O=P(O)(O)O
| -1.582733 |
CHEMBL4062495
|
Aqueous solubility of compound
| 493.54 | 5.4514 | 90.23 | 0.214286 |
c1cc(-c2ccc3ncnc(Nc4cnccn4)c3c2)cc(N2CCOCC2)c1
| -5.187087 |
CHEMBL4171268
|
Aqueous solubility of the compound
| 384.443 | 3.667 | 76.06 | 0.181818 |
COc1cccc(NC(=O)c2nnn(Cc3ccc(C(C)C)cc3)c2N)c1
| -4.853872 |
CHEMBL5275123
|
Aqueous solubility of the compound at pH 7.4 by laser nephelometry
| 365.437 | 3.2929 | 95.06 | 0.25 |
COC(=O)C1=C(C)NC(c2nccs2)=NC1(C)c1ccc(Cl)cc1
| -4.412405 |
CHEMBL4452057
|
Aqueous solubility in 50 mM phosphate buffer at pH 6.5 after overnight incubation by HPLC based lyophilized solubility assay
| 361.854 | 3.5087 | 63.58 | 0.235294 |
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(CO)cc2)C(=O)O)cc1
| -3.88585 |
CHEMBL145824
|
Solubility in phosphate buffer at pH 7.4.
| 576.649 | 6.10262 | 121.89 | 0.171429 |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.O=C(O)/C=C\C(=O)O
| -2.594349 |
CHEMBL4084354
|
Aqueous solubility of compound
| 471.553 | 5.1455 | 87.07 | 0.172414 |
Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C
| -3.230623 |
CHEMBL488436
|
Equilibrium solubility at pH 7.4 after 24 hrs
| 371.466 | 3.37652 | 89.77 | 0.277778 |
COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc1N
| -4.60206 |
CHEMBL1795635
|
Aqueous solubility of the compound
| 464.501 | 3.5459 | 122.47 | 0.25 |
CCC1Cc2cc(OCCOC)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21
| -3.219998 |
CHEMBL4287464
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based HPLC-UV analysis
| 373.405 | 2.7545 | 86.99 | 0.4 |
C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nnccc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
| -5 |
CHEMBL5267160
|
Aqueous solubility of compound in pH 6.8
| 524.028 | 5.65634 | 92.59 | 0.275862 |
CCN(CC)Cc1ccc(-c2cnc3ccc(-c4cccc([S+](C)[O-])c4)nn23)c(F)c1
| -3.69897 |
CHEMBL4537522
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 436.556 | 4.7816 | 56.49 | 0.25 |
O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -4.315179 |
CHEMBL215387
|
Solubility in water
| 392.584 | 5.24 | 78.43 | 0.913043 |
O=C([O-])c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1.[Na+]
| -2.682279 |
CHEMBL467114
|
Solubility in water after 0.5 hrs
| 428.222 | 1.0648 | 62.25 | 0.1 |
COCCOCCN(CCOC)CCC1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O
| -1.601713 |
CHEMBL311263
|
Solubility in pH 5.2 buffer
| 471.623 | -0.0352 | 137.26 | 0.75 |
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NC(=O)CCC(=O)O)cc34)C21
| -4.417527 |
CHEMBL4868804
|
Solubility of the compound in double distilled water
| 418.453 | 3.1181 | 105.74 | 0.26087 |
CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CCC(=O)N2
| -4.780995 |
CHEMBL44183
|
Aqueous solubility at pH 4.0
| 374.444 | 3.1298 | 67.23 | 0.227273 |
Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)Cc2ccccc2)c(C)c2c1OC(C)(C)CC2
| -3.39794 |
CHEMBL1797529
|
Solubility of the compound in buffer
| 727.969 | 5.53433 | 175.78 | 0.578947 |
CCCN(CCC)C(=O)CCC1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
| -2.180466 |
CHEMBL4241195
|
Aqueous solubility of the compound incubated for 72 hrs under shaking condition by HPLC method
| 443.95 | 5.066 | 61.77 | 0.375 |
Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
| -4.445425 |
CHEMBL3753835
|
Aqueous solubility of compound at pH 6 after 20 hrs by HPLC analysis
| 390.439 | 4.11666 | 99.52 | 0.173913 |
CS(=O)(=O)O.O=c1[nH]n(C(c2ccccn2)C2CC2)c(=O)c2c(O)c3ccc(Cl)cc3nc12
| -3.000819 |
CHEMBL118658
|
Solubility (of methanesulfonate salt, pH 7.4)
| 490.925 | 2.4954 | 155.24 | 0.238095 |
CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)CCO2.O=S(=O)(O)O
| -2.401362 |
CHEMBL4095516
|
Aqueous solubility of compound
| 453.56 | 4.7809 | 87.07 | 0.2 |
Cl.Clc1ccccc1CC(c1ccccc1)N1CCNCC1
| -2.528009 |
CHEMBL534942
|
Aqueous solubility at pH 7.4
| 337.294 | 3.9508 | 15.27 | 0.333333 |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)COC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC
| -2.39077 |
CHEMBL585563
|
Solubility in water by HPLC
| 4,500.086 | -15.69333 | 1,830.06 | 0.584158 |
CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC3CCCC3O)n2)cc1
| -3.026872 |
CHEMBL5173187
|
Aqueous solubility of compound at pH 6.8
| 355.442 | 1.4306 | 104.37 | 0.421053 |
O=[N+]([O-])c1cn2c(n1)OCC(Oc1ccc(OC(F)(F)F)cc1)C2
| -4.458931 |
CHEMBL1836005
|
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
| 345.233 | 2.5299 | 88.65 | 0.307692 |
Cc1ccc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cn1
| -5.306137 |
CHEMBL345691
|
Solubility (buffer pH 7.4)
| 667.807 | 5.05202 | 151.77 | 0.342105 |
Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N
| -4.898187 |
CHEMBL1171747
|
Solubility in water at pH 6.8
| 395.51 | 4.4749 | 47.57 | 0.28 |
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O
| -3.588205 |
CHEMBL4126953
|
Solubility in pH 4.5 acetate buffer at 10 mg/ml after 2 hrs in presence of 0.5% phenol by UPLC-UV analysis
| 4,649.291 | -16.41193 | 1,880.14 | 0.64455 |
COc1ccc2cc3[n+](cc2c1OCC(O)Cn1cnnc1)CCc1cc2c(cc1-3)OCO2.[Br-]
| -2.959002 |
CHEMBL5080006
|
Aqueous solubility of the compound in saline
| 527.375 | -0.8769 | 91.74 | 0.291667 |
Cc1nn(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c(CO)c1C(=O)NCCO
| -4.36755 |
CHEMBL4228912
|
Aqueous solubility of the compound at pH 6.8 by HPLC analysis
| 489.519 | 4.21942 | 87.38 | 0.25 |
CCNC(=O)Nc1nc2cc(-c3cc(C(C)C)n(C)c(=O)c3)c(OCC3CCOC3)nc2s1
| -4.638272 |
CHEMBL3263617
|
Aqueous solubility of the compound at pH 7.4
| 471.583 | 3.7371 | 107.37 | 0.478261 |
CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1
| -3.718967 |
CHEMBL603249
|
Solubility at pH 7
| 449.477 | 3.5999 | 81.33 | 0.5 |
Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#CCO)cc1Cl
| -3.769551 |
CHEMBL5269440
|
Aqueous solubility of the compound at pH 6.8
| 377.202 | 3.48382 | 55.12 | 0.111111 |
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(C(F)(F)F)nc1
| -4.518557 |
CHEMBL5276646
|
Water solubility of compound at pH 7.4 measured after 24 hrs by LC-UV analysis
| 339.233 | 1.8663 | 95.33 | 0.153846 |
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NCc5ccccc5)sc34)cc2)CC1
| -5.09691 |
CHEMBL1258568
|
Solubility of the compound at pH 7
| 474.59 | 3.5585 | 93.36 | 0.24 |
O=C1c2ccccc2NC(c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3NC2c2ccccc2F)CC1
| -4.151195 |
CHEMBL4092911
|
Aqueous solubility of the compound at 5 mg/ml measured after 24 hrs by HPLC method
| 593.678 | 6.2624 | 67.92 | 0.257143 |
CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
| -1.63716 |
CHEMBL543415
|
Solubility (pH 7.4, 25 degree C)
| 424.997 | 2.3957 | 106.33 | 0.333333 |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCOCCN
| -1.272389 |
CHEMBL3104172
|
Aqueous solubility of the compound in 10% PEG400 aqueous solution after 24 hrs by HPLC analysis
| 444.685 | 5.903 | 64.35 | 0.5 |
CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCOCCOCC(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCCC(=O)Nc6cn(C)c(C(=O)Nc7cc(C(=O)NCCOCCOCC(=O)Nc8cn(C)c(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c%10)n(C)c9)n8)n(C)c7)n6)n(C)c5)n(C)c4)n3)n2)n1
| -1.856985 |
CHEMBL3818701
|
Aqueous solubility of the compound in DMF assessed as saturation concentration by nanodrop analysis
| 1,859.998 | 0.3777 | 616.43 | 0.39759 |
CN1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)cc3)cc2)CC1
| -3.61261 |
CHEMBL569753
|
Solubility at pH 7.4
| 405.498 | 2.8487 | 72.88 | 0.25 |
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cccc54)c3o2)CCO1
| -5.154902 |
CHEMBL3798914
|
Solubility in pH 7.4 phosphate buffer using solid compound
| 481.524 | 3.258 | 75.46 | 0.384615 |
CCNC(=O)Nc1nc2cc(-c3cc(C)n(CC)c(=O)c3)c(=O)n(C(C)C)c2s1
| -3.920819 |
CHEMBL3114206
|
Aqueous solubility in phosphate buffer at pH 7.4
| 415.519 | 3.33732 | 98.02 | 0.4 |
CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccn(C)c2=O)c1)c1ccccc1
| -3.79588 |
CHEMBL4217070
|
Aqueous solubility of the compound
| 494.542 | 4.6403 | 78.15 | 0.296296 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(N)=O
| -5.827488 |
CHEMBL2012793
|
Aqueous solubility of the compound at pH 7.4 by HPLC/UV analysis
| 423.476 | 4.9289 | 137.95 | 0.08 |
CN(C/C=C/c1ccc(F)cc1C(F)(F)F)Cc1ccc2c(c1)OCO2.Cl
| -1.459112 |
CHEMBL4161555
|
Solubility of the compound in water by UV analysis
| 403.803 | 5.1402 | 21.7 | 0.263158 |
COc1cc(NC(C)CCCN2C(=O)[C@@H](C)NC2(C)C)c2ncccc2c1
| -1.094568 |
CHEMBL576084
|
Solubility in water
| 370.497 | 3.3804 | 66.49 | 0.52381 |
CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21
| -3.075295 |
CHEMBL3927924
|
Solubility of the compound at pH 7
| 367.497 | 4.3263 | 61.36 | 0.47619 |
O=C(/C=C/c1ccc2cc(O)ccc2n1)c1ccncc1
| -2.964252 |
CHEMBL3718454
|
Solubility in Cremophore:EToH:saline solution after 24 hrs at room temperature by HPLC method
| 276.295 | 3.2315 | 63.08 | 0 |
CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5cnnc5C4)CC3)n2)CC1
| -4.45864 |
CHEMBL2392840
|
Solubility of the compound in phosphate buffer at pH 6.4
| 603.753 | 3.0385 | 131.14 | 0.5 |
COCC[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-]
| -0.908907 |
CHEMBL87320
|
Aqueous solubility
| 486.472 | 1.3884 | 44.76 | 0.590909 |
NS(=O)(=O)c1ccc(C(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)N2CCCCCC2)cc1
| -5.045757 |
CHEMBL1208880
|
Solubility of the compound at pH 7.4
| 505.584 | 3.2484 | 109.57 | 0.428571 |
Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)cn12
| -3.750317 |
CHEMBL5281076
|
Solubility of compound at pH 7.4
| 326.396 | 2.84702 | 66.73 | 0.315789 |
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NC(=O)C(N)CCC(N)=O)cc34)C21
| -4.503704 |
CHEMBL4874192
|
Solubility of the compound in double distilled water
| 446.511 | 1.8461 | 137.55 | 0.291667 |
COCCNC(=C\C(=O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
| -4.336299 |
CHEMBL3892016
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 24 hrs by shake flask method
| 365.429 | 3.5134 | 78.79 | 0.136364 |
COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNCC3)nc12
| -3 |
CHEMBL5192139
|
Solubility of the compound in phosphate buffer at pH 7.4
| 326.375 | 3.2396 | 62.83 | 0.333333 |
COc1cc(CN2CC3(COC3)C2)ccc1OC1CN(C(=O)c2nnc(-c3ccc(C(F)F)cc3)o2)C1
| -4.086186 |
CHEMBL4473504
|
Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis
| 512.513 | 3.4184 | 90.16 | 0.423077 |
O=C1CC[C@@H](CN[C@@H]2CC[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2c2ccccc2)N1
| -2.097329 |
CHEMBL377881
|
Solubility in sodium acetate/acetic acid buffer at pH 5
| 500.483 | 5.4238 | 50.36 | 0.48 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc2c(c1)CCC2=O
| -4.845587 |
CHEMBL4638917
|
Solubility of the compound in water
| 420.473 | 2.8027 | 121.77 | 0.409091 |
C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1
| -5.09691 |
CHEMBL4286472
|
Aqueous solubility in pH 7.4 phosphate buffer after 24 hrs by LC-UV-MS analysis
| 413.503 | 2.2787 | 101.07 | 0.45 |
Nc1nc2c(ncn2C[Se]C(CO)CO)c(=O)[nH]1
| -2.154388 |
CHEMBL3634875
|
Solubility of compound in double-deionized water after 3 days by LC-MS/MS analysis
| 318.195 | -1.8634 | 130.05 | 0.444444 |
Nc1scc2c(C(=O)NC3CC3)nn(-c3ccc(Cl)cc3)c(=O)c12
| -4.49485 |
CHEMBL1096418
|
Aqueous solubility in sodium acetate buffer at pH 7.0 by turbidimetric measurements
| 360.826 | 2.575 | 90.01 | 0.1875 |
O=C1N(CCO)c2cc(Cl)cc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
| -3.918511 |
CHEMBL4461149
|
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
| 463.365 | 2.8326 | 89.53 | 0.5 |
CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nccs2)cc1
| -3.609295 |
CHEMBL519934
|
Aqueous solubility at pH 6.5 buffer
| 394.518 | 3.0856 | 85.36 | 0.444444 |
CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(OC3CCCC3)cc2)o1
| -4.481486 |
CHEMBL4799967
|
Aqueous solubility of the compound
| 389.459 | 4.3421 | 68.69 | 0.318182 |
CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)Nc2nccs2)cc1F
| -5.548259 |
CHEMBL1671936
|
Aqueous solubility of the compound at pH 7.4
| 353.394 | 4.0483 | 71.09 | 0.3125 |
O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
| -4.29243 |
CHEMBL1083086
|
Solubility at pH 7
| 372.219 | 1.9543 | 107.53 | 0.357143 |
Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CCCC1
| -3.414006 |
CHEMBL569475
|
Solubility in sodium phosphate buffer at pH 7
| 518.843 | 5.6216 | 71.42 | 0.304348 |
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
| -5.09691 |
CHEMBL2409175
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 incubated for 24 hrs by LC/MS/MS method
| 361.409 | 3.1857 | 107.14 | 0.263158 |
CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CN(c4ccc(N5C[C@H](CNC(C)=O)OC5=O)cc4F)C(=O)O3)c(F)c2)C(=O)O1
| -3.477556 |
CHEMBL3126096
|
Aqueous solubility of the compound by HPLC analysis
| 617.562 | 2.2916 | 156.05 | 0.392857 |
C=C(c1cc(SC)nc(SC)c1)c1ccc2c(c1)c(C=O)cn2C
| -4.668803 |
CHEMBL4749946
|
Aqueous solubility of the compound in pH 7.0 phosphate buffer at 2 mg incubated for 72 hrs by shake flask method
| 354.5 | 4.8911 | 34.89 | 0.157895 |
COc1cc(F)ccc1C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCCC1
| -5.045757 |
CHEMBL1208942
|
Solubility of the compound at pH 7.4
| 440.968 | 4.3833 | 58.64 | 0.428571 |
C#CCN(Cc1cc2c(=O)n(CC(=O)N(CC)CC)c(CN3CCCCC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
| -5.69897 |
CHEMBL122897
|
Solubility at pH 7.4 was determined
| 668.242 | 4.869 | 103.67 | 0.378378 |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
| -4.493514 |
CHEMBL6246
|
Aqueous solubility of compound
| 302.194 | 1.3128 | 141.34 | 0 |
O=C1NCCc2[nH]c(-c3ccnc(-c4ccccc4F)c3)cc21
| -3.79588 |
CHEMBL226471
|
Aqueous solubility of the compound
| 307.328 | 3.1687 | 57.78 | 0.111111 |
CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(NC3CCC3)C(=O)N4)ncnc21
| -3.853872 |
CHEMBL4781485
|
Solubility of the compound at pH 7
| 455.526 | 2.98302 | 123.4 | 0.375 |
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)NCCNc1n[nH]c(N)n1)C(C)C
| -3.69845 |
CHEMBL319985
|
Aqueous solubility (37 degree C)
| 784.06 | 3.7646 | 208.85 | 0.731707 |
CN(C)Cc1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1
| -3.721246 |
CHEMBL5182576
|
Aqueous solubility of compound at pH 6.8
| 353.47 | 2.8499 | 84.14 | 0.45 |
Cc1cc(C#N)ccc1-c1cc2c(cn1)ncn2-c1ccc(OC(F)F)cc1
| -4.167491 |
CHEMBL4861108
|
Aqueous solubility of compound
| 376.366 | 4.869 | 63.73 | 0.095238 |
CN(CCc1ccccn1)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12.Cl
| -4.988434 |
CHEMBL3884620
|
Solubility of the compound in water by HPLC analysis
| 555.02 | 3.26448 | 150.1 | 0.166667 |
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(N)CC5)c(NC5(C)CC5)nc34)[nH]c21
| -3.872895 |
CHEMBL4513589
|
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
| 418.501 | 2.6517 | 117.83 | 0.434783 |
COc1ccccc1NC(=O)c1cc2n(n1)CCCN(C(=O)c1occc1C)C2
| -3.91473 |
CHEMBL4082506
|
Aqueous solubility of the compound in citrate buffer at pH 3 after 90 mins by laser nephelometric method
| 394.431 | 3.09152 | 89.6 | 0.285714 |
COc1ccc(/C=C/C(=O)OCCOCCNC(=O)CCCCC2CCSS2)cc1OC
| -4.684533 |
CHEMBL4742919
|
Solubility of compound in water by HPLC analysis
| 483.652 | 4.1071 | 83.09 | 0.565217 |
CN1CCN(C[C@H]2CN(c3ccc(-n4cc(-c5ccccn5)cn4)c(F)c3)C(=O)O2)CC1
| -2.771882 |
CHEMBL3739574
|
Solubility of compound in distilled water after 24 hrs by HPLC analysis
| 436.491 | 2.646 | 66.73 | 0.347826 |
O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc3c(c2)OCCO3)CC1
| -6 |
CHEMBL4226839
|
Solubility of the compound at pH 7.4 after 18 hrs by UV-spectroscopy
| 525.571 | 6.1753 | 54.04 | 0.344828 |
CCCCCCOc1cc(C)ccc1C(=O)CCN(C)C
| -3.853872 |
CHEMBL560148
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 291.435 | 4.08852 | 29.54 | 0.611111 |
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