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
|
|---|---|---|---|---|---|---|---|
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
| -2.391042 |
CHEMBL282757
|
Solubility in pH 6.5 buffer
| 639.758 | 1.5774 | 217.67 | 0.612903 |
COc1nnccc1-c1noc(-c2nnn(Cc3ccc(CN4CCOCC4)cc3)c2N)n1
| -3.659556 |
CHEMBL5276835
|
Aqueous solubility of the compound at pH 7.4 by laser nephelometry
| 449.475 | 1.2564 | 143.13 | 0.333333 |
c1cc(NCCCNCc2ccc3c(c2)OCO3)c2ccc(Cc3ccc4c(c3)OCO4)cc2n1
| -4.49485 |
CHEMBL1834832
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 469.541 | 4.8748 | 73.87 | 0.25 |
CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
| -3.635642 |
CHEMBL544827
|
Solubility (pH 7.4, 25 degree C)
| 388.942 | 2.7939 | 89.26 | 0.3125 |
Oc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
| -5.073479 |
CHEMBL3809730
|
Solubility of the compound at pH 7.0
| 355.304 | 3.0272 | 89.86 | 0.058824 |
CCCC[C@@H]1NC(=O)c2ccccc21
| -2.552778 |
CHEMBL2324314
|
Aqueous solubility of the compound after 5 hrs by UV-spectrophotometric analysis
| 189.258 | 2.6613 | 29.1 | 0.416667 |
CS(=O)(=O)N1CCN(CCn2ncc3c2nc(N)n2c(=O)n(Cc4ccccc4)nc32)CC1
| -4.124939 |
CHEMBL1762628
|
Solubility of the compound at pH 7.4
| 471.547 | -0.5516 | 136.65 | 0.4 |
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)NCc1cc[n+]([O-])cc1
| -2.376751 |
CHEMBL56703
|
Solubility (phosphate buffer, pH 7.4)
| 778.952 | 2.3356 | 230.58 | 0.525 |
Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
| -5.892534 |
CHEMBL1086580
|
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
| 312.316 | 3.6573 | 46.01 | 0.285714 |
Cc1ccc2oc(=O)n(Cc3cccc(O)c3)c2c1
| -4.066561 |
CHEMBL1255975
|
Aqueous solubility of compound at pH 6.5 by shake-flask method
| 255.273 | 2.65682 | 55.37 | 0.133333 |
C[C@@](CCN1Cc2cc(C#CC#C[C@@H]3C[C@@]3(F)CO)cn2C1=O)(C(=O)NO)S(C)(=O)=O
| -2.654635 |
CHEMBL3754389
|
Solubility of the compound in 5% mannitol/water assessed as concentration required for complete solubilization by measuring clear solution at pH 8.4 by HPLC analysis
| 451.476 | 0.046 | 128.94 | 0.5 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)F)cc3)nn1)C2
| -5.508627 |
CHEMBL1630821
|
Solubility of the compound in water at pH 7.0 by HPLC
| 419.344 | 2.8275 | 114.43 | 0.277778 |
CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
| -4.092488 |
CHEMBL346120
|
Solubility (buffer pH 4)
| 692.908 | 5.2707 | 145.78 | 0.4 |
CN1CCN(C(=O)c2ccc3[nH]cc(C(=O)c4ccccc4)c3c2)CC1
| -3.702003 |
CHEMBL5193722
|
Aqueous solubility of the compound at pH 6.8 incubated for 24 hrs under shaking condition by LC-UV analysis
| 347.418 | 2.7865 | 56.41 | 0.238095 |
Cc1nc2ccc(-c3ccnc4[nH]c(C5CCN(CC(=O)N(C)C)CC5)cc34)cc2n1C(C)C
| -4.585027 |
CHEMBL5181709
|
Solubility of the compound in phosphate buffer at pH 7.4
| 458.61 | 4.73652 | 70.05 | 0.444444 |
C[S+]([O-])c1cccc(Nc2cnc3ccc(-c4cccc([S+](C)[O-])c4)nn23)c1
| -3.823909 |
CHEMBL4440772
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 410.524 | 3.6147 | 88.34 | 0.1 |
CCN1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
| -3.755651 |
CHEMBL1098395
|
Solubility in phosphate buffer at pH 6.5
| 507.038 | 4.16742 | 100.28 | 0.333333 |
CCCSc1ncccc1C(=O)NC1CCCCC1
| -4.086186 |
CHEMBL2153173
|
Aqueous solubility of the compound after 24 hrs by LC-UV analysis at pH 7.4
| 278.421 | 3.6462 | 41.99 | 0.6 |
CC(C)=CCC/C(C)=C/Cn1cc(CN2CCCCC2)c2cc(F)ccc21
| -4.60206 |
CHEMBL4084586
|
Aqueous solubility of compound at pH 7.4 at 25 degC after 24 hrs
| 368.54 | 6.459 | 8.17 | 0.5 |
FC(F)(F)c1ccc2[nH]c(Nc3ccc(CCNc4ncnc5ccsc45)cc3)nc2c1
| -3.124939 |
CHEMBL1077729
|
Aqueous solubility at pH 4
| 454.481 | 5.9846 | 78.52 | 0.136364 |
Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nn12
| -4.130075 |
CHEMBL5274873
|
Solubility of compound at pH 7.4
| 283.331 | 2.22542 | 70.39 | 0.25 |
Cc1cccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)c1
| -2.448943 |
CHEMBL261953
|
Aqueous solubility at pH 7 at 25 degreeC
| 365.499 | 1.91962 | 82.62 | 0.555556 |
COc1cccc(NC(=O)c2nnn(Cc3ccc(C#N)cc3)c2N)c1
| -3.665546 |
CHEMBL5269961
|
Aqueous solubility of the compound at pH 7.4 by laser nephelometry
| 348.366 | 2.04118 | 118.85 | 0.111111 |
O=C1c2nc3ccccc3n2CCN1CCCCOc1ccc(OC(F)(F)F)cc1
| -4.44654 |
CHEMBL4780781
|
Aqueous solubility of compound in pH 7.4
| 419.403 | 4.2499 | 56.59 | 0.333333 |
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN2CCCC2)c(I)c1
| -7.309804 |
CHEMBL243473
|
Solubility in phosphate buffer at pH 7.4
| 643.303 | 6.6902 | 42.68 | 0.4 |
Cc1cccc(C)c1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1
| -6 |
CHEMBL576484
|
Aqueous solubility of compound in deionized water
| 412.497 | 3.97632 | 99.65 | 0.25 |
CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
| -7.522879 |
CHEMBL4645691
|
Aqueous solubility of the compound in pH 6.8 phosphate buffered saline
| 498.587 | 4.9911 | 114.05 | 0.285714 |
CNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
| -4.863446 |
CHEMBL485944
|
Solubility in sodium phosphate buffer at pH 6.5 by HPLC
| 489.239 | 4.1334 | 75.01 | 0.176471 |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1
| -5.638272 |
CHEMBL123446
|
Solubility at pH 7.4
| 516.399 | 4.37112 | 91.24 | 0.153846 |
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1cccnc1
| -4.259637 |
CHEMBL4474762
|
Solubility of the compound in citrate phosphate buffer saline at pH 7 after 18 hrs by UV detection based assay
| 442.494 | 4.66778 | 86.09 | 0.230769 |
Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2ccc(F)cc12
| -4.048095 |
CHEMBL567084
|
Aqueous solubility at pH 7.4
| 424.501 | 4.16972 | 74.33 | 0.227273 |
O=C(NCCF)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
| -4.721246 |
CHEMBL2443034
|
Solubility of the compound in neutral buffer at pH 7
| 403.322 | 3.1526 | 147.96 | 0.111111 |
CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CN(C(N)=O)CC2
| -5.79588 |
CHEMBL3408819
|
Solubility of the compound in phosphate buffer at pH 7.4 at 25 degC by turbimetric method
| 481.662 | 5.5091 | 85.4 | 0.444444 |
COCCOc1nnnc2c1sc1nc(N(C)CCOC)c3c(c12)CCCC3
| -5.924611 |
CHEMBL248710
|
Aqueous solubility at pH 7.0
| 403.508 | 2.6211 | 82.49 | 0.578947 |
CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
| -1.488511 |
CHEMBL2207990
|
Solubility of the compound by HPLC analysis
| 326.45 | 4.68072 | 54.46 | 0.1875 |
COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)O)cc1
| -1.182306 |
CHEMBL1632640
|
Solubility of the compound in water
| 304.324 | -0.7717 | 124.96 | 0.363636 |
Cc1c(C(N)C(=O)OCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
| -4.09691 |
CHEMBL3104553
|
Solubility of the compound in phosphate buffer saline at pH 7.4 after 90 mins by HPLC analysis
| 491.497 | 2.74662 | 143.76 | 0.227273 |
C[C@H]1Cc2[nH]nc(-c3cscn3)c2CN1C(=O)Nc1ccnc(Br)c1F
| -3.737549 |
CHEMBL4763149
|
Solubility of the compound at pH 7
| 437.298 | 3.8085 | 86.8 | 0.25 |
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)Nc8cc(C(=O)NCCC(=O)Nc9cn(C)c(C(=O)Nc%10cc(C(=O)Nc%11cc(C(=O)NCCC(=O)NCCCN(C)CCCN)n(C)c%11)n(C)c%10)n9)n(C)c8)n(C)c7)n6)n(C)c5)n(C)c4)n3)n2)n1
| -1.91364 |
CHEMBL3818399
|
Aqueous solubility of the compound in DMF assessed as saturation concentration by nanodrop analysis
| 1,908.046 | 1.3254 | 632 | 0.360465 |
COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)NC(C)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
| -4.415483 |
CHEMBL3121161
|
Amorphous solubility of the compound in 25 mM aqueous phosphate buffer at pH 6.5 after 24 hrs by HPLC analysis
| 728.854 | 6.0827 | 165.41 | 0.317073 |
O=C(Nc1nnc(COC2CCCC2)s1)c1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1
| -4.744727 |
CHEMBL3741333
|
Solubility of compound in phosphate buffer at 2 mg for 20 hrs at pH 7.4 by UPLC analysis
| 445.541 | 4.2718 | 110.64 | 0.545455 |
CC(=O)N1CCC(C(=O)Nc2cc(-c3ccnc(Nc4ccccc4)c3)ccn2)CC1
| -4.026872 |
CHEMBL204757
|
Solubility in phosphate buffer at pH 7.4
| 415.497 | 4.0842 | 87.22 | 0.25 |
COc1cc(NC(C)CCCN)c2ncccc2c1
| -0.662612 |
CHEMBL506
|
Solubility in water
| 259.353 | 2.7827 | 60.17 | 0.4 |
C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO
| -4.537602 |
CHEMBL5203121
|
Aqueous solubility of compound in buffer at pH 6.8 by HPLC analysis
| 455.397 | 1.0772 | 139.82 | 0.5 |
CN(CC1(C)CCn2cc([N+](=O)[O-])nc2O1)c1ccc(OC(F)(F)F)cc1
| -5.410867 |
CHEMBL4784432
|
Aqueous solubility of the compound at pH 7 sonicated for 15 mins by HPLC analysis
| 386.33 | 3.3675 | 82.66 | 0.4375 |
Cc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
| -4 |
CHEMBL4128483
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 328.371 | 4.90352 | 65.98 | 0.047619 |
CC[C@H](CO)Nc1cc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)c2n1
| -4.261152 |
CHEMBL4534302
|
Solubility of the compound at pH 7.4
| 492.624 | 3.61822 | 112.81 | 0.518519 |
CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1ccncc1
| -3.876148 |
CHEMBL5269390
|
Aqueous solubility of compound at pH 7.4 measured for 1 hr by UV-plate reader analysis
| 410.518 | 3.80052 | 103.95 | 0.478261 |
COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3c(=O)n(Cc5ccccc5)nc43)CC2)c(F)c1
| -4.920819 |
CHEMBL1762634
|
Solubility of the compound at pH 7.4
| 561.622 | 1.8577 | 120.97 | 0.357143 |
Cc1cn(-c2cc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc(C(F)(F)F)c2)cn1
| -4.79588 |
CHEMBL4129254
|
Solubility of the compound in buffer at pH 6.8
| 463.891 | 5.10302 | 63.05 | 0.318182 |
COc1ccc(N(CCN)S(=O)(=O)c2ccc3c(c2)c2ccccc2n3C)c(OC)n1.Cl
| -3.298294 |
CHEMBL4798392
|
Aqueous solubility of compound in water at pH 7.4 incubated at 20 degC by HPLC-UV analysis
| 476.986 | 3.3195 | 99.68 | 0.227273 |
COC(=O)c1cccc(/C=N/NC(=O)c2ccc(N(C)C)cc2)c1
| -5.431798 |
CHEMBL3763288
|
Aqueous solubility of the compound in buffer at pH 7.4 after 24 hrs by spectrophotometric method
| 325.368 | 2.3031 | 71 | 0.166667 |
CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C)n2)c1
| -4.657577 |
CHEMBL252004
|
Aqueous solubility at physiological pH
| 403.554 | 3.95729 | 96.9 | 0.111111 |
CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)nc1OCOC(=O)CCCc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
| -4.94822 |
CHEMBL4067183
|
Solubility of the compound in distilled water after 15 mins by HPLC method
| 665.704 | -1.0856 | 230.82 | 0.4375 |
COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=C([C@H](OC)C(=O)C[C@@H](C)O)C1=O)C2=O
| -1.651823 |
CHEMBL2375650
|
Aqueous solubility of the compound
| 690.787 | 2.1336 | 210.01 | 0.571429 |
Nc1nnc(CCC(=O)c2cccs2)s1
| -2.920819 |
CHEMBL1650287
|
Solubility of the compound at pH 7.4
| 239.325 | 1.9973 | 68.87 | 0.222222 |
CN1C(C)(C)CC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1(C)C
| -3.982967 |
CHEMBL2443045
|
Solubility of the compound in neutral buffer at pH 7
| 510.547 | 4.8345 | 151.2 | 0.384615 |
N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
| -2.891086 |
CHEMBL3353611
|
Solubility of the compound in pure water at 1.2 mg after 24 to 36 hrs by LC-MS/MS analysis
| 751.733 | 5.16414 | 233.74 | 0.821429 |
COc1ccc(C(Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1
| -7.471083 |
CHEMBL3112910
|
Aqueous solubility of the compound at pH 6.8 after 24 hrs by shake flask method
| 371.44 | 4.85392 | 67.27 | 0.130435 |
Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C
| -2.995932 |
CHEMBL3334880
|
Aqueous solubility of the compound by UV-spectrophotometry
| 386.364 | 1.48234 | 140.49 | 0.277778 |
CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
| -2.652427 |
CHEMBL5076101
|
Solubility of the compound in stimulated lung fluid at pH 6.5 measured after 4 hrs by HPLC-UV analysis
| 441.551 | 3.8602 | 93.54 | 0.416667 |
CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
| -4.221849 |
CHEMBL4247506
|
Solubility of compound at 37 degC incubated for 24 hrs by HPLC method
| 472.474 | 5.6232 | 82.51 | 0.153846 |
Cc1nc(C)c(COC(=O)NCC(=O)Oc2ccc(-c3cc(=O)c4c(O)c(O)c(O)cc4o3)cc2)nc1C
| -3.059992 |
CHEMBL4581247
|
Solubility in water
| 521.482 | 3.12386 | 181.31 | 0.192308 |
Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
| -5.621027 |
CHEMBL1934444
|
Solubility in aqueous buffer solution at pH 6.8
| 346.821 | 4.612 | 65.4 | 0.15 |
O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1c1ccc(O)cc1
| -4.187087 |
CHEMBL1761585
|
Solubility in phosphate buffer at pH 7.4
| 352.375 | 2.1844 | 94.36 | 0.058824 |
C=C(C[N+]1(C)CCN(c2ccc(/C=C/C(=O)/C=C(O)/C=C/c3ccc(N4CC[N+](C)(CC(=C)C(=O)OC)CC4)cc3)cc2)CC1)C(=O)OC.[Br-].[Br-]
| -2.919423 |
CHEMBL3740520
|
Aqueous solubility of compound
| 830.659 | -1.5762 | 96.38 | 0.358974 |
Cc1c(-c2ccccn2)nc2cc(F)ccc2c1N1CC2(CCOCC2)c2ncc(N3CCOCC3)cc21
| -3.544579 |
CHEMBL2171931
|
Solubility of the compound in phosphate buffered saline at pH 7.4
| 511.601 | 5.17582 | 63.61 | 0.366667 |
CCCCCCCc1nc(-c2ccc(CNC(=O)[C@H]3NCC[C@@H]3O)cc2)nn1C
| -5.154401 |
CHEMBL1209325
|
Aqueous solubility of the compound at pH 7.4
| 399.539 | 2.334 | 92.07 | 0.590909 |
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
| -3.348469 |
CHEMBL13485
|
Solubility in 20 mM buffered solution after shaking for 24 hr at 22 degree celsius at pH 6
| 414.937 | 3.84924 | 77.23 | 0.363636 |
Cl.Nc1nc(O)c2nc(N)n(Cc3cccs3)c2n1
| -3.943842 |
CHEMBL539756
|
Solubility in water
| 298.759 | 1.2279 | 115.87 | 0.1 |
O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)N2CCOCC2)CC1
| -3.655609 |
CHEMBL4764831
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 434.39 | 2.7624 | 83.14 | 0.555556 |
CC(=O)O[C@@]12CO[C@@H]1C[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)OC(C)(C)C)c4cccc(CCCO)c4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
| -4.499752 |
CHEMBL4294977
|
Solubility of the compound in water at 25 degC by reversed phase HPLC analysis
| 865.97 | 3.1845 | 244.68 | 0.586957 |
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
| -3.920819 |
CHEMBL572878
|
Solubility of the compound in phosphate buffer of pH 7.4 after 24 hrs by RP-HPLC analysis
| 464.599 | 3.50322 | 102.07 | 0.391304 |
CN(C)c1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
| -3.847712 |
CHEMBL489596
|
Solubility in pH 7.4 buffer
| 451.556 | 3.3377 | 95.51 | 0.363636 |
CC1(C)CN(CCC#N)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
| -3.789838 |
CHEMBL1946811
|
Solubility of the compound at pH 7.4
| 351.328 | 3.10656 | 77.12 | 0.470588 |
NNC(=O)c1cnc2c(=O)[nH]c(N)nc2n1
| -3.30103 |
CHEMBL1825015
|
Solubility of the compound in HEPES buffer
| 221.18 | -2.1012 | 152.67 | 0 |
Cc1c(-c2cnc(N3CCCNCC3)nc2)ccc2c(Nc3cnccn3)ccnc12
| -3.332547 |
CHEMBL4586543
|
Aqueous solubility of compound incubated for 24 hrs by LC-MS/MS analysis
| 412.501 | 3.33352 | 91.75 | 0.26087 |
O=C(COc1ccc2cc(Oc3ccccn3)ccc2n1)N1CCCCC1
| -3.806875 |
CHEMBL5197085
|
Solubility of the compound in phosphate buffer by high throughput method
| 363.417 | 3.8134 | 64.55 | 0.285714 |
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1
| -2.794464 |
CHEMBL277100
|
Compound was tested for its water solubility at pH 7.5
| 417.387 | 2.9043 | 74.57 | 0.238095 |
CCS(=O)(=O)c1ccc2oc(-c3ccccc3)nc2c1
| -4 |
CHEMBL454934
|
Aqueous solubility of the compound by turbidimetry
| 287.34 | 3.2884 | 60.17 | 0.133333 |
COc1cc(-c2ccccc2)nc(-n2nc(C)cc2C)n1
| -3.69897 |
CHEMBL4788486
|
Aqueous solubility of compound at pH 7.4
| 280.331 | 2.95474 | 52.83 | 0.1875 |
Oc1nc2nonc2cc1Nc1c(F)c(F)c(F)c(F)c1F
| -4.730487 |
CHEMBL5267870
|
Solubility of compound at pH 7.4
| 318.161 | 2.7625 | 84.07 | 0 |
CC(C)(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
| -3.958607 |
CHEMBL4062941
|
Solubility of compound in buffer at pH 6.8 after 16 hrs by HPLC analysis
| 441.571 | 6.1137 | 60.77 | 0.275862 |
Cc1nc(C(=O)N(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
| -3.394695 |
CHEMBL4850269
|
Solubility of compound in phosphate buffer at pH 7.4 measured after 24 hrs by LC-MS/MS analysis
| 474.496 | 3.07642 | 113.1 | 0.24 |
CC(=O)OCC(CCn1cnc2c(O)nc(N)nc21)COC(C)=O
| -1.701988 |
CHEMBL45956
|
Aqueous solubility at 25 degrees Centigrade
| 337.336 | 0.2466 | 142.45 | 0.5 |
C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
| -4.589722 |
CHEMBL132301
|
Solubility (buffer pH 7.4)
| 404.348 | 2.037 | 101.45 | 0.210526 |
Clc1ccc2c(NCCCNc3nccc(N4CCOCC4)n3)ccnc2c1
| -6.022276 |
CHEMBL3116042
|
Solubility of the compound in octanol at pH 7.4 by HPLC analysis
| 398.898 | 3.4289 | 75.2 | 0.35 |
CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCCCC4)CC3)no2)cc1
| -4.102373 |
CHEMBL2443025
|
Solubility of the compound in neutral buffer at pH 7
| 520.63 | 5.138 | 111.3 | 0.448276 |
CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C
| -3.886057 |
CHEMBL539393
|
Aqueous solubility in phosphate buffered saline by multi-screen solubility assay
| 291.435 | 4.08852 | 29.54 | 0.611111 |
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
| -5.886057 |
CHEMBL3666806
|
Solubility of the compound in phosphate buffer at pH 7.4 using liquid sample at 20 degreeC
| 606.626 | 4.5954 | 112.94 | 0.34375 |
CCCCSc1nc(N)c2[nH]c(=O)c(=O)n(CCCC)c2n1
| -4.60206 |
CHEMBL454680
|
Solubility in Tris buffer at pH 8.0 by nephelometry
| 323.422 | 1.7543 | 106.66 | 0.571429 |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(/N=N\c2ccccc2)cc1)C(=O)O
| -1.853872 |
CHEMBL4159151
|
Solubility of the compound in water irradiated with UV light
| 466.538 | 4.8185 | 120.66 | 0.4 |
O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)[C@@H]2CCOC2)CC1
| -5.326956 |
CHEMBL4750293
|
Solubility in sodium phosphate buffer at pH 7.4 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 403.376 | 2.9935 | 70.67 | 0.555556 |
CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)/C=C/c2ccc(/C(=C(\CC)c3ccccc3)c3ccc(O)cc3)cc2)cc1)c1ccccc1
| -4.619789 |
CHEMBL4758245
|
Aqueous solubility of compound in water
| 778.993 | 11.1851 | 98.66 | 0.132075 |
Cc1nnc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)s1
| -4.130768 |
CHEMBL4444451
|
Aqueous solubility of compound
| 453.572 | 4.77672 | 88.51 | 0.285714 |
Nc1cc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1
| -4.721246 |
CHEMBL3765387
|
Solubility of compound at pH 7
| 328.375 | 3.2952 | 80.9 | 0.05 |
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 after 4 hrs
| 423.476 | 4.9289 | 137.95 | 0.08 |
O=S(=O)(c1ccc(-c2ccc3nccc(N[C@@H]4CCCC[C@H]4O)c3c2)cc1)N1CCOCC1
| -3.863279 |
CHEMBL4463732
|
Aqueous solubility of compound at pH 7.4
| 467.591 | 3.6381 | 91.76 | 0.4 |
CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nn4)CC3)cc2[nH]c1=O
| -4.522879 |
CHEMBL5202060
|
Aqueous solubility of the compound at pH 7.4
| 406.49 | 1.5623 | 94.22 | 0.363636 |
CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)OCCCN1CCNCC1)C4=O)C3=O
| -2.747593 |
CHEMBL1935163
|
Aqueous solubility of the compound
| 754.965 | 6.9932 | 123.63 | 0.577778 |
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