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
|
|---|---|---|---|---|---|---|---|
COc1cc(OC)c2c(=O)cc(-c3ccc(OCCN4CCCCC4)cc3)oc2c1.Cl
| -1.40873 |
CHEMBL3288734
|
Aqueous solubility of the compound by HPLC analysis
| 445.943 | 4.7637 | 61.14 | 0.375 |
C[C@@H]1Cc2ccccc2N1C(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
| -2.602581 |
CHEMBL3112867
|
Solubility of the compound in phosphate buffer at pH 7.4 by HPLC analysis
| 354.41 | 1.1268 | 78.53 | 0.421053 |
CCOP(=O)(SC(C)CC)SC(C)CC
| -3.037555 |
CHEMBL2228571
|
Solubility in water
| 270.4 | 5.1944 | 26.3 | 1 |
Cl.N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12
| -2.406607 |
CHEMBL4293932
|
Solubility of the compound in 10% EtOH/50% PEG400/40% water at pH 3.5 by HPLC analysis
| 331.806 | 5.20208 | 52.47 | 0 |
Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CCCC3)cc(NCC(C)(C)O)n2n1.Cl
| -4.734393 |
CHEMBL4454006
|
Solubility in artificial interstitial fluid at pH 5 by HPLC analysis
| 471.968 | 3.99182 | 91.47 | 0.391304 |
COc1cc(NC(C)CCCN2C(=O)CN(C(=O)[C@H](N)Cc3ccccc3)C2(C)C)c2ncccc2c1
| -1.969732 |
CHEMBL570440
|
Solubility in water
| 503.647 | 3.8009 | 100.79 | 0.413793 |
O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1Cc1ccccc1
| -4.594614 |
CHEMBL4742355
|
Aqueous solubility of compound
| 326.356 | 2.89419 | 55.09 | 0.0625 |
N#Cc1c(N)nc2ncncc2c1N
| -5.221849 |
CHEMBL3634883
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 186.178 | 0.06088 | 114.5 | 0 |
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
| -4.124939 |
CHEMBL4445722
|
Aqueous solubility of compound in phosphate buffer at pH 7.4//MeOH after 24 hrs by LC-MS/MS method
| 482.363 | 7.716 | 72.56 | 0.153846 |
CC1(N)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
| -4.070581 |
CHEMBL4756767
|
Aqueous solubility of the compound at pH 6.8
| 384.431 | 2.9414 | 93.95 | 0.4375 |
CNc1nc(NCCCN(C)C)c2sc(-c3ccc4nonc4c3)cc2n1
| -4.185804 |
CHEMBL3120293
|
Solubility of the compound in phosphate buffer at pH 6.5 by nephlometric analysis
| 383.481 | 3.2998 | 92 | 0.333333 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCOCC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
| -3.210018 |
CHEMBL3613675
|
Solubility of the compound in water at pH 7
| 810.938 | 5.02272 | 222.57 | 0.55814 |
Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccccc34)CC2)c1Cl
| -3.59346 |
CHEMBL3290766
|
Solubility of the compound in 0.1 M phosphate buffer at pH 7.4 after 24 hrs by UV and MS analysis
| 385.855 | 2.6317 | 83.02 | 0.315789 |
CS(=O)(=O)O.C[C@@H](N1CCc2nc(-c3cncnc3)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
| -1.674546 |
CHEMBL3261875
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4
| 565.628 | 2.3084 | 147.22 | 0.347826 |
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1
| -4.269362 |
CHEMBL4790838
|
Equilibrium solubility of compound in McIlvaine buffer at pH 7 incubated for 24 hrs under shaking condition by UV spectrophotometric method
| 520.619 | 3.21092 | 145.51 | 0.4 |
Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCCC3)n2)cc1
| -3.527244 |
CHEMBL4448543
|
Aqueous solubility of compound
| 452.603 | 4.3809 | 65.97 | 0.458333 |
O=C(O)C[C@@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
| -3.801343 |
CHEMBL4066339
|
Solubility of the compound at pH 7
| 460.456 | 4.4939 | 91.34 | 0.434783 |
CN(C)CCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
| -3.964674 |
CHEMBL1094083
|
Aqueous solubility at pH 7.0
| 507.034 | 3.4102 | 66.29 | 0.357143 |
COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Cl-]
| -3.69897 |
CHEMBL575979
|
Solubility of the compound in sodium phosphate buffer at pH 6 at 25 degC after 1 week by HPLC-ESIMS/MS analysis
| 359.809 | -0.2172 | 62.8 | 0.210526 |
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)N(C)C1
| -11.476268 |
CHEMBL446079
|
Aqueous solubility of the compound at pH 6.8
| 598.822 | 3.6462 | 145.63 | 0.84375 |
CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)CCCCC2.Cl
| -2.845947 |
CHEMBL3828525
|
Aqueous solubility of compound
| 420.822 | 6.285 | 3.24 | 0.363636 |
CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
| -4.705174 |
CHEMBL526280
|
Aqueous solubility in phosphate buffer at pH 6.5 by lyophilization solubility assay
| 456.474 | 2.7355 | 96.23 | 0.391304 |
CN(C)CCOc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#N
| -3.522879 |
CHEMBL3954670
|
Aqueous equilibrium solubility of compound in pH 6.8 phosphate buffer solution incubated overnight by shake flask based high throughput assay
| 394.435 | 2.08588 | 111.45 | 0.35 |
CNc1cc(F)cc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)c1
| -4.158358 |
CHEMBL1765783
|
Solubility of the compound in phosphate buffer at pH 7.4 by high throughput shake flask assay
| 489.595 | 4.5396 | 80.47 | 0.357143 |
C#CCOc1cc(-n2nc(C(C)(C)C)sc2=O)c(Cl)cc1Cl
| -5.511594 |
CHEMBL2270643
|
Aqueous solubility of the compound
| 357.262 | 3.9103 | 44.12 | 0.333333 |
O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
| -4.039385 |
CHEMBL1668243
|
Solubility of the compound in 0.05 M phosphate buffer at pH 6.5
| 558.412 | 7.7466 | 84.22 | 0.25 |
COc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)n1
| -4.915097 |
CHEMBL4783659
|
Aqueous solubility of the compound at pH 6.8 after 4 hrs by HPLC-UV analysis
| 419.437 | 4.35482 | 95.7 | 0.173913 |
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1
| -3.818156 |
CHEMBL318457
|
Aqueous solubility of compound in phosphate buffer at pH 7.4//MeOH after 24 hrs by LC-MS/MS method
| 542.846 | 8.8728 | 72.56 | 0.142857 |
COc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cn1
| -4.05325 |
CHEMBL1630824
|
Solubility of the compound in water at pH 7.0 by HPLC
| 384.352 | 1.6297 | 127.32 | 0.294118 |
NS(=O)(=O)c1cc2c(s1)SCCC2=O
| -3.55169 |
CHEMBL158261
|
Solubility (pH 7.4 buffer ar 25 degree C)
| 249.338 | 1.074 | 77.23 | 0.285714 |
O=C(O)C[C@H]1CC[C@H](c2ccc(C(=O)Nc3nc(Cc4ccccc4)no3)cc2)CC1
| -4.387216 |
CHEMBL3740823
|
Solubility of compound in phosphate buffer at 2 mg for 20 hrs at pH 7.4 by UPLC analysis
| 419.481 | 4.6612 | 105.32 | 0.333333 |
O=C(O)c1cc(-c2ccc(C3(O)[C@H]4CC[C@H]3CN(Cc3ccccc3)C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -6.637541 |
CHEMBL5075522
|
Aqueous solubility of the compound at pH 7.4
| 607.672 | 8.6204 | 60.77 | 0.236842 |
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(F)c2)n1
| -4.394146 |
CHEMBL291835
|
Aqueous solubility at pH 7.5
| 421.303 | 6.2597 | 58.95 | 0.2 |
COc1ccccc1[C@@H](O)c1cc(Cl)cc(OCC(C)(C)C)c1N(CC(C)(C)C)C(=O)CCC(=O)N1CCC[C@H](C(=O)O)C1
| -3.758781 |
CHEMBL1819580
|
Aqueous solubility of the compound in buffer at pH 6.8
| 631.21 | 6.3377 | 116.61 | 0.558824 |
NC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cn1
| -6.21719 |
CHEMBL3753271
|
Solubility in water
| 336.372 | 3.2464 | 82.28 | 0.055556 |
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCC2CCC2)nc1
| -3.574462 |
CHEMBL241743
|
Aqueous solubility of the compound
| 375.372 | 2.8685 | 74.08 | 0.466667 |
CCC(=O)OCC(CCn1cnc2c(O)nc(N)nc21)COC(=O)CC
| -2.483575 |
CHEMBL301398
|
Aqueous solubility at 25 degrees Centigrade
| 365.39 | 1.0268 | 142.45 | 0.5625 |
Cc1cc(S(=O)(=O)Nc2cccc(-c3cc(C)c(C(=O)N(C)[C@@H](C)C(=O)OCCN(C)C)c(C)c3)c2)c(C)cc1Cl
| -4.823909 |
CHEMBL2178818
|
Solubility in pH 6.8 buffer
| 600.181 | 5.60678 | 96.02 | 0.354839 |
O=c1nc2n(CCC3CC3)nc(-c3cccc(OC(F)(F)F)c3)nc-2c(=O)n1CC1CC1
| -3.931814 |
CHEMBL1098625
|
Solubility in aqueous buffer at pH 7.4
| 447.417 | 3.0755 | 91.9 | 0.47619 |
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)NCCCN1CCOCC1)C(C)C
| -3.672768 |
CHEMBL52060
|
Aqueous solubility (37 degree C)
| 786.112 | 4.6745 | 141.7 | 0.795455 |
O=C(CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O)NS(=O)(=O)c1ccccc1
| -4.086825 |
CHEMBL515352
|
Aqueous solubility of the compound
| 574.014 | 4.5993 | 134.57 | 0.068966 |
COc1cc(/C=N/n2cnnc2)c2c(c1OCc1ccc(Cl)cc1)CN1CCc3cc4c(cc3C1C2)OCO4
| -2.948147 |
CHEMBL4289212
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer at 1 mg after 3 hrs by UV absorption analysis
| 544.011 | 4.7855 | 83.23 | 0.275862 |
N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](NCC(=O)O)[C@@H](C3)C2
| -5.585027 |
CHEMBL4281174
|
Aqueous solubility of the compound in buffer of pH 6.8 after 20 hrs by HPLC analysis
| 530.551 | 4.13998 | 132.19 | 0.538462 |
CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCNCC2)cc1
| -3.856521 |
CHEMBL2381892
|
Aqueous solubility of the compound in 25 uM phosphate buffer at pH 6.5
| 445.567 | 5.225 | 78.52 | 0.307692 |
NS(=O)(=O)c1nc2ccccc2s1
| -2.321938 |
CHEMBL168552
|
Solubility at a pH 7.2 phosphate buffer, 37 degrees celsius (N=6)
| 214.271 | 0.9437 | 73.05 | 0 |
O=C(O)c1cc(-c2ccc(OC3CCCCC3)c(Cl)c2)ncn1
| -2.823196 |
CHEMBL3407928
|
Aqueous solubility of the compound
| 332.787 | 4.2067 | 72.31 | 0.352941 |
COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
| 0.167649 |
CHEMBL1082621
|
Solubility at pH 7.4
| 679.753 | 6.22674 | 133.82 | 0.243243 |
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H](CCSC)NC(C)=O
| -3.343497 |
CHEMBL497393
|
Solubility at 50 mg in phosphate buffer at pH 7.4
| 384.454 | 0.5559 | 124.96 | 0.470588 |
CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(N4CCNCC4)cc(F)c13)[nH]c2=O
| -3.694552 |
CHEMBL4574717
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer saline at 200 uM incubated for 1 hr under shaking condition by UV spectra analysis
| 481.576 | 1.2156 | 87.81 | 0.56 |
Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cl
| -3.606674 |
CHEMBL4849331
|
Solubility of the compound at pH 6 buffer by HPLC analysis
| 363.845 | 4.38502 | 54.88 | 0.235294 |
CN1Cc2cc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)ccc2CC1c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1
| -3.704629 |
CHEMBL2311825
|
Solubility of the compound in phosphate buffer at pH 6.5
| 683.853 | 5.7602 | 102.06 | 0.333333 |
CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1ccc2c(c1)OCCC2.Cl
| -1.479165 |
CHEMBL4094016
|
Aqueous solubility of compound
| 397.868 | 5.5974 | 12.47 | 0.333333 |
Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)nn1C
| -3.835647 |
CHEMBL4469667
|
Aqueous solubility of compound
| 449.559 | 4.65872 | 80.55 | 0.304348 |
O=S(=O)(NCC(c1ccccc1)N1CCCCCC1)C1CC1
| -3.430626 |
CHEMBL1209428
|
Solubility of the compound at pH 7.4
| 322.474 | 2.6855 | 49.41 | 0.647059 |
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(NCCC(=O)N3CCOCC3)c3cc(Cl)ccc32)c(C)c1
| -5.408488 |
CHEMBL5207224
|
Equilibrium solubility of compound in water incubated for 24 hrs by UV-spectroscopy method
| 589.136 | 5.52934 | 90.98 | 0.363636 |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
| -2.412792 |
CHEMBL348475
|
Aqueous solubility of compound at pH 5.5
| 646.744 | 6.3746 | 111.25 | 0.236842 |
CCN(CCO)CC(O)COc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2.[Br-]
| -2.428874 |
CHEMBL5092820
|
Aqueous solubility of the compound in saline
| 547.446 | -0.8544 | 84.5 | 0.423077 |
CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(C(=O)NCCCN4CCOCC4)cs3)nc2-c2csc(n2)-c2csc(n2)C(C(O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
| -6.398482 |
CHEMBL269716
|
Aqueous solubility
| 1,251.56 | 6.76412 | 306.76 | 0.363636 |
COC(=O)c1ccccc1C(=O)N1C[C@H](Oc2cc(C#N)ccn2)CC[C@H]1C
| -3.821023 |
CHEMBL3426151
|
Solubility of the compound at pH 7
| 379.416 | 2.81198 | 92.52 | 0.333333 |
c1cc(Nc2ncnc3ccc(-c4ccnc(N5CCOCC5)n4)cc23)ccn1
| -6.221849 |
CHEMBL4160939
|
Aqueous solubility of the compound
| 385.431 | 3.062 | 88.95 | 0.190476 |
CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(COC(=O)CCC(=O)OCCOCCOCCOCCO)[C@@H]5CC[C@]43C)[C@@H]2C1
| -4.606832 |
CHEMBL4863423
|
Aqueous solubility of compound at pH 7.4 measured by UV-vis spectrophotometry
| 873.141 | 7.9242 | 152.6 | 0.705882 |
Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c1C[C@H](O)C2
| -5.822651 |
CHEMBL4468226
|
Aqueous solubility of the compound
| 664.738 | 4.2585 | 131.58 | 0.324324 |
O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Br)N2
| -3.632644 |
CHEMBL443583
|
Solubility in phosphate buffer at pH 7.4
| 413.209 | 2.6452 | 133.93 | 0 |
Cc1nc2cccc3c2nc1N[C@H](C)/C=C\C[C@H]1CNC(=O)c2cc-3[nH]c21
| -3.530178 |
CHEMBL3809691
|
Aqueous solubility of the compound in FaSIF at pH 7.4 after 1 hr by LC/MS analysis
| 359.433 | 3.52062 | 82.7 | 0.285714 |
CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
| -4.282199 |
CHEMBL4866313
|
Solubility of compound in phosphate buffer pH 7.4 using excess solid incubated for 24 hrs under agitation condition by reverse phase LC analysis
| 497.935 | 4.5954 | 119.7 | 0.24 |
CC(C)Cc1ccc(C(C)C(=O)O)cc1
| -0.999127 |
CHEMBL521
|
Solubility of the compound in EAC-LA2 solvent at 37 degC measured after 24 hrs by HPLC analysis
| 206.285 | 3.0732 | 37.3 | 0.461538 |
Cc1ccc(-n2nc3c(=O)n(CCCN4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1
| -3.394695 |
CHEMBL4082888
|
Aqueous solubility of the compound at 5 mg/ml measured after 24 hrs by HPLC method
| 619.745 | 5.76776 | 88.29 | 0.333333 |
CCC(C)C(=O)N1CCC(NC(=O)NC2CCCCC2)CC1
| -2.525394 |
CHEMBL3327075
|
Solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 309.454 | 2.6554 | 61.44 | 0.882353 |
COC(=O)c1c(C)nc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)nc1-c1ccccc1
| -4.349984 |
CHEMBL4166809
|
Solubility in n-octanol at pH 7.4 after 24 hrs by HPLC analysis
| 529.988 | 4.72282 | 116.94 | 0.185185 |
CC(=O)OC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.30626 |
CHEMBL1818730
|
Aqueous solubility of the compound in 0.2 M phosphate buffer at pH 7.4 after 4 hrs by HPLC method
| 404.846 | 4.1807 | 78.9 | 0.285714 |
CCCc1cc(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2[nH]1
| -3.922583 |
CHEMBL3617077
|
Solid solubility of the compound formulated at pH 7
| 359.792 | 3.25138 | 85.98 | 0.235294 |
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCCCC(O)CO
| -5.278086 |
CHEMBL4100271
|
Solubility of the compound in water by spectrophotometric method
| 379.416 | 2.3296 | 103.18 | 0.238095 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cc(-c3ccc(C(F)(F)F)cc3)ccn1)C2
| -3.990139 |
CHEMBL1629759
|
Solubility of the compound in water at pH 7.0 by HPLC
| 420.347 | 3.8499 | 92.31 | 0.263158 |
O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
| -6.74169 |
CHEMBL4752831
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 441.347 | 4.2995 | 61.44 | 0.555556 |
CCCN(CCC)c1c(CC)nc(-c2c(C)cc(C)cc2OC)n(C)c1=O
| -5.172048 |
CHEMBL84007
|
Solubility (pH 7.4)
| 371.525 | 4.26154 | 47.36 | 0.545455 |
C[C@H](N)C(=O)N[C@H]1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
| -4.088054 |
CHEMBL1202609
|
Solubility (at pH 7.4)
| 489.907 | 0.5342 | 175.18 | 0.45 |
S=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)NC12CC3CC(CC(C3)C1)C2
| -4.522879 |
CHEMBL4125964
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 420.666 | 6.4096 | 24.06 | 0.740741 |
NC(Cc1ccc(B(O)O)cc1)C(=O)NC(CO)CO
| -0.180456 |
CHEMBL47442
|
Solubility in water at room temperature
| 282.105 | -3.2944 | 136.04 | 0.416667 |
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
| -4.522879 |
CHEMBL76
|
Aqueous solubility of the compound in phosphate buffer at pH 5.5 after 24 hrs by HPLC analysis
| 319.88 | 4.8106 | 28.16 | 0.5 |
NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
| -3.747147 |
CHEMBL1270230
|
Solubility of the compound at pH 7
| 279.303 | 1.8198 | 110.68 | 0 |
COC(=O)CC[C@H](NC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)O)c1C)C(=O)N2)C(=O)OC
| -4 |
CHEMBL4214706
|
Aqueous solubility in pH 7.4 phosphate buffer at 120 uM after 24 hrs by HPLC method
| 483.477 | 2.04704 | 163.89 | 0.291667 |
Cc1cc(-c2cnn3c(NC[C@H]4CC[C@@H](O)CC4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1
| -5.387571 |
CHEMBL4579057
|
Solubility of the compound at pH 7.4
| 512.614 | 4.74722 | 113.67 | 0.37931 |
CCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
| -2.732067 |
CHEMBL69663
|
Solubility in sodium phosphate buffer (0.1 M, pH 7.4) at 25 degrees C was determined
| 334.548 | 5.3951 | 41.13 | 0.952381 |
C[C@H]1Cn2c(nnc2C(C)(C)C)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
| -3.325139 |
CHEMBL3741716
|
Solubility of the compound in water at pH 7.4
| 492.53 | 3.9967 | 96.77 | 0.346154 |
Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)nn1
| -4.188682 |
CHEMBL1760440
|
Aqueous solubility of the compound
| 324.266 | 1.47232 | 102.48 | 0.230769 |
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 4 by UPLC analysis
| 4,758.393 | -19.87696 | 1,971.75 | 0.609524 |
CC(=O)Oc1ccccc1C(=O)O
| -0.275062 |
CHEMBL25
|
Solubility of the compound in levulinic acid at 37 degC measured after 24 hrs by HPLC analysis
| 180.159 | 1.3101 | 63.6 | 0.111111 |
C[C@@H]1CN(Cc2ccccc2)c2cncc(F)c2[C@H](C)N1C(=O)Nc1cccnc1
| -3.359993 |
CHEMBL3898062
|
Solubility of the compound at pH 7
| 405.477 | 4.6195 | 61.36 | 0.26087 |
CN(CCC#N)C[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1
| -4.19044 |
CHEMBL3740522
|
Solubility of compound in distilled water after 24 hrs by HPLC analysis
| 420.448 | 3.24408 | 87.28 | 0.272727 |
Cc1nnc(C(C)Nc2cc(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)o1
| -3.607303 |
CHEMBL5077701
|
Solubility of the compound in HEPES buffer incubated for 20 hrs by quantitative - 1H-NMR analysis
| 435.875 | 4.0667 | 121.66 | 0.190476 |
O=C(Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
| -5.251812 |
CHEMBL4069475
|
Aqueous solubility of the compound at pH 7.4 at 200 uM after 90 mins by UV-spectrophotometric method
| 583.634 | 3.7632 | 164.22 | 0.142857 |
CS(=O)(=O)N1CCC(NCc2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)CC1
| -2.888266 |
CHEMBL226840
|
Solubility in phosphate buffer at pH 4.6
| 471.624 | 2.3129 | 137.66 | 0.857143 |
CCOC(=O)c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
| -4.187087 |
CHEMBL4873570
|
Aqueous solubility of the compound at pH 7.4 by turbidimetric method
| 500.618 | 5.5194 | 59.39 | 0.333333 |
CNC(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
| -4.79588 |
CHEMBL233033
|
Solubility in water
| 430.917 | 2.7066 | 94.3 | 0.25 |
C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CN2CCC(F)CC2)cc1Cl
| -4.950782 |
CHEMBL563469
|
Solubility at pH 7.4
| 513.038 | 5.889 | 72.86 | 0.307692 |
CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCOCC2)cc1F
| -4.968054 |
CHEMBL2381896
|
Aqueous solubility of the compound in 25 uM phosphate buffer at pH 6.5
| 464.541 | 5.7911 | 75.72 | 0.307692 |
O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccn4)cn3n2)c1)N1CCC(F)(F)C1
| -4.779892 |
CHEMBL4450726
|
Solubility of the compound in pH 6.5 phosphate buffered saline at 50 uM after overnight incubation by LC-MS analysis
| 439.401 | 3.8653 | 88.31 | 0.190476 |
O=C(O)c1cncc(CN2CCC[C@H](O[C@H](CO)c3cc(Cl)cc(Cl)c3)[C@@H]2c2ccccc2)c1
| -4.130768 |
CHEMBL4850215
|
Solubility of compound by pH 7 measured for 24 hrs by UPLC analysis
| 501.41 | 5.5425 | 82.89 | 0.307692 |
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5c(cc4F)nc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)n5COC(=O)c4ccccc4COP(=O)(O)O)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)[C@@H](C)OC
| -4.1689 |
CHEMBL4788714
|
Equilibrium solubility of compound at pH 7.4 incubated for 24 to 48 hrs by HPLC analysis
| 1,357.338 | 10.3447 | 281.78 | 0.439394 |
Cc1ccc(C(C)C)cc1OC(=O)CCCC(=O)O
| -3.467889 |
CHEMBL4451676
|
Aqueous solubility of compound at 50 mg after 1 hr by HPLC analysis
| 264.321 | 3.27872 | 63.6 | 0.466667 |
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