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(NC(=O)[C@H](O)c2cccc(Cl)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
| -4.886057 |
CHEMBL4853221
|
Aqueous solubility of the compound
| 452.942 | 4.10292 | 117.34 | 0.208333 |
O=C(NCC1CCOCC1)c1cnc(Nc2cccc(Cl)c2)cc1C1CC1
| -3.627428 |
CHEMBL465638
|
Aqueous solubility at pH 7.4
| 385.895 | 4.5124 | 63.25 | 0.428571 |
CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(C(F)(F)F)cc3)n2n1
| -4.769551 |
CHEMBL1956288
|
Aqueous solubility of the compound at pH 6.5
| 371.313 | 4.69692 | 55.11 | 0.3125 |
CCCNc1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(C)cc2n1
| -5.646919 |
CHEMBL570902
|
Aqueous solubility at pH 7.4
| 443.526 | 5.76362 | 78.94 | 0.192308 |
Cc1cccc(COC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccoc2)C(C)C)n1
| -6.039269 |
CHEMBL346648
|
Solubility (buffer pH 7.4)
| 656.78 | 5.25002 | 152.02 | 0.351351 |
CC1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1
| -4.603629 |
CHEMBL565360
|
Aqueous solubility in phosphate buffered saline at 25 mM at pH 7.4 after 16 to 24 hrs
| 441.593 | 5.1499 | 67.79 | 0.48 |
O=C1CCc2cc(Nc3cc(OC4CCOCC4)c([N+](=O)[O-])cc3Cl)ccc2N1
| -4.541838 |
CHEMBL4075278
|
Aqueous solubility of the compound
| 417.849 | 4.4343 | 102.73 | 0.35 |
CC(C)Cc1ncc2c(N)c(C#N)c(N)nc2n1
| -3.571865 |
CHEMBL3632766
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 242.286 | 1.25938 | 114.5 | 0.333333 |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
| -6.721246 |
CHEMBL140
|
Water solubility of the compound at 1 mg incubated for 12 hrs under shaking condition by UV-HPLC analysis
| 368.385 | 3.3699 | 93.06 | 0.142857 |
Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1
| -3.630379 |
CHEMBL3139186
|
Aqueous solubility of the compound at pH 6.5
| 426.952 | 3.55842 | 59.31 | 0.5 |
COc1ccc2[nH]c(C(=O)Nc3cccc(C(N)=O)c3)cc2c1
| -4.791445 |
CHEMBL4754797
|
Solubility of compound in water
| 309.325 | 2.5277 | 97.21 | 0.058824 |
C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
| -5.207608 |
CHEMBL3764728
|
Aqueous solubility of the compound in buffer at pH 7.4 after 24 hrs by spectrophotometric method
| 340.383 | 2.0256 | 94.03 | 0.166667 |
COc1cccc(CNc2nccn(-c3cc(C(=O)NC4CC4)ccc3C)c2=O)c1
| -3.454693 |
CHEMBL4789572
|
Aqueous solubility of the compound at pH 7.4
| 404.47 | 3.05382 | 85.25 | 0.26087 |
Cc1cc(S(C)(=O)=O)cc2c1NNC(C(N)=O)=C2Nc1cncc(F)c1
| -4.008601 |
CHEMBL592920
|
Aqueous solubility of the compound
| 377.401 | 1.12872 | 126.21 | 0.125 |
COCc1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C
| -6.755293 |
CHEMBL3353967
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 398.466 | 5.3113 | 104.09 | 0.166667 |
CCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCC(F)(F)F
| -5.169703 |
CHEMBL4207291
|
Solubility of the compound in phosphate buffer at pH 7 after 24 hrs by HPLC/UV method
| 443.429 | 3.88278 | 92.83 | 0.272727 |
COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)[nH]n2)ccc1O
| -5.920819 |
CHEMBL180239
|
Aqueous solubility of the compound after 12 hrs by shake-flask method
| 364.401 | 4.1789 | 87.6 | 0.095238 |
CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
| -2.530895 |
CHEMBL479868
|
Aqueous solubility in 50 mM PSB buffer at pH 7.4 by HPLC analysis
| 536.478 | 4.5507 | 83.55 | 0.12 |
CC(C)C(NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
| -4.072766 |
CHEMBL348376
|
Solubility (buffer pH 4)
| 744.915 | 4.6417 | 164.24 | 0.410256 |
CCOc1ccc2nc(S(N)(=O)=O)sc2c1
| -4.031954 |
CHEMBL18
|
Solubility (pH 7.4 buffer ar 25 degree C)
| 258.324 | 1.3424 | 82.28 | 0.222222 |
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNC5CCCC(C(N)=O)C5)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
| -3.754344 |
CHEMBL4582936
|
Solubility of the compound in water at pH 7 by UV-vis spectrophotometric analysis
| 851.991 | 4.88782 | 256.43 | 0.555556 |
COc1ccc2cc1COCC=CCOCc1cc(ccc1OCCN1CCCC1)Nc1nccc-2n1
| -3.917118 |
CHEMBL2181313
|
Solubility of the compound in phosphate buffer saline at pH 7
| 502.615 | 4.9734 | 77.97 | 0.37931 |
COCCCN1C(/C=C/c2ccc(O)cc2)=CC(=O)CC1c1ccc(O)cc1
| -4.410833 |
CHEMBL3910041
|
Aqueous solubility of the compound in sodium phosphate buffer at pH 6.8 after 24 hrs by shake flask method
| 379.456 | 4.0475 | 70 | 0.26087 |
O=c1c2c([nH]c3ccc(-c4ccc(C(F)(F)F)cc4)cc13)CCSC2
| -5 |
CHEMBL1802721
|
Aqueous solubility of compound at pH 7.4 by HPLC analysis
| 361.388 | 5.0032 | 32.86 | 0.210526 |
Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
| -5 |
CHEMBL583042
|
Solubility in pH 7.4 buffer
| 500.361 | 5.43302 | 102.93 | 0.125 |
O=C(Nc1ccc(C(=O)O)c(O)c1)NC12CC3CC(CC(C3)C1)C2
| -0.220166 |
CHEMBL527061
|
Solubility in 0.1 mM sodium phosphate buffer at pH 7.4
| 330.384 | 3.1807 | 98.66 | 0.555556 |
Cc1cccc2nc(C(=O)N[C@H]3CC[C@@H](NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@@H](C)N[C@@H](C)C6)cc5)c4)CC3)cn12
| -3.337242 |
CHEMBL3288011
|
Aqueous solubility of the compound at pH 7.4
| 689.836 | 6.28932 | 112.89 | 0.35 |
COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21
| -9.387216 |
CHEMBL4789262
|
Aqueous solubility of compound in deionized water by HPLC-HRMS analysis
| 661.616 | 2.6348 | 202.15 | 0.264706 |
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2
| -3.752383 |
CHEMBL4284226
|
Aqueous solubility of the compound in phosphate buffer at pH 6.5 by lyophilization-based HPLC-UV analysis
| 401.459 | 3.3906 | 86.99 | 0.454545 |
Fc1ccc(Oc2ccc3c(NCCCNCc4ccc5c(c4)OCO5)ccnc3c2)cc1
| -4.838632 |
CHEMBL1834766
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectroscopic analysis
| 445.494 | 5.4867 | 64.64 | 0.192308 |
O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
| -5.338094 |
CHEMBL2436058
|
Aqueous solubility of the compound at pH 6.9 by UV spectroscopic analysis
| 594.643 | 4.8305 | 111.95 | 0.235294 |
O=C(O)C1CCN(c2ccc3c(=O)c4c(Cl)ccc(Cl)c4oc3c2)C1
| -4.072584 |
CHEMBL5191678
|
Aqueous solubility of the compound
| 378.211 | 4.1639 | 70.75 | 0.222222 |
Cl.N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
| -4.910609 |
CHEMBL1946838
|
Aqueous solubility of the compound at pH 5
| 463.964 | 5.0668 | 93.68 | 0.5 |
CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CC4)cc2)CC1
| -3.806875 |
CHEMBL560817
|
Solubility at pH 7
| 418.505 | 1.57 | 105.2 | 0.363636 |
CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
| -3.656001 |
CHEMBL484006
|
Aqueous solubility at pH 7.4
| 494.669 | 4.67192 | 102.07 | 0.44 |
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)n2)c(=O)c2cnccc21
| -5.247546 |
CHEMBL1938949
|
Solubility of the compound in phosphate-buffered saline at pH 7.4
| 424.382 | 4.2666 | 76.88 | 0.090909 |
Nc1cccc2cc3ccccc3cc12
| -1.872817 |
CHEMBL82321
|
Solubility in water
| 193.249 | 3.5752 | 26.02 | 0 |
CN1CCc2cc(-c3ccc4oc5c(-c6ccccc6)nc(=O)n(CCN6CCCC6C(N)=O)c5c4c3)ccc2C1
| -2.878172 |
CHEMBL2376391
|
Solubility of the compound in phosphate buffer at pH 6.8 after 24 hrs by LC-MS analysis
| 547.659 | 4.4143 | 97.6 | 0.30303 |
Cc1ccc(-c2ccc3occ(-c4ccc(S(C)(=O)=O)cc4)c3c2)o1
| -5.856853 |
CHEMBL584757
|
Solubility in aqueous buffer at pH 6.8
| 352.411 | 5.07172 | 60.42 | 0.1 |
O=C(NCc1cccnc1N1CCCC1)c1cncc(-c2ccc(Cl)cc2)n1
| -5.782448 |
CHEMBL1277876
|
Aqueous solubility of the compound
| 393.878 | 3.7222 | 71.01 | 0.238095 |
C[C@H](N)C(=O)N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1.Cl.O
| -1.214197 |
CHEMBL1202632
|
Aqueous solubility
| 474.892 | 0.952 | 149.16 | 0.45 |
Cl.c1ccc2c(c1)[nH]c1c[nH]c3c4ccncc4nc-3c12
| -1.355503 |
CHEMBL538282
|
Solubility in water.
| 294.745 | 4.119 | 57.36 | 0 |
O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN4CCCC4)c3n2)cc1
| -4.262636 |
CHEMBL1089428
|
Solubility at pH 7.4
| 512.618 | 4.0697 | 100.44 | 0.357143 |
N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC(N4CCCC4)CC3)n2)cc1
| -3.166897 |
CHEMBL3339173
|
Aqueous solubility of the compound
| 396.516 | 2.86918 | 77.3 | 0.428571 |
CC(C)(C)OC(=O)OCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
| -8.652149 |
CHEMBL1818729
|
Aqueous solubility of the compound in 0.1 M boric acid buffer at pH 9.0 after 4 hrs by HPLC method
| 448.899 | 5.1808 | 88.13 | 0.347826 |
CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCCS(C)(=O)=O)c1
| -4.455932 |
CHEMBL399284
|
Aqueous solubility at physiological pH
| 565.764 | 4.32559 | 147.25 | 0.25 |
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)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(C)C)C(C)(C)C
| -5.105191 |
CHEMBL5180354
|
Aqueous solubility of compound at pH 6.5 by UPLC analysis
| 1,019.251 | 6.0219 | 267.94 | 0.54717 |
COc1cccc(OC)c1C(=O)Nc1cc2c(cc1OC(C)C)n(C)c(=O)n2C
| -3.378743 |
CHEMBL3828299
|
Solubility of the compound in phosphate buffered saline at pH 7.4 by chemiluminescent nitrogen detection method
| 399.447 | 2.9337 | 83.72 | 0.333333 |
CC(C)[C@@H](CO)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
| -3.763154 |
CHEMBL1761701
|
Aqueous solubility of the compound in 0.05 M phosphate buffer at pH 7.4 by shake-flask method
| 469.504 | 3.5002 | 107.62 | 0.565217 |
CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NC(CO)(CO)CO)C(C)C)C(=O)OCc1ccccn1
| -1.087339 |
CHEMBL410067
|
Solubility in water at 25 degrees Centigrade
| 978.202 | 1.6198 | 288.74 | 0.6 |
c1ccc2c(c1)CCCN2CCCC1CCCCC1
| -3.560667 |
CHEMBL5194928
|
Aqueous solubility of compound in pH 7.4 phosphate buffer
| 257.421 | 4.7997 | 3.24 | 0.666667 |
CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cncn5C)cc4c32)CCO1
| -3.636054 |
CHEMBL2397561
|
Aqueous solubility of the compound in phosphate buffer at pH 6.8 after 24 hrs
| 458.522 | 4.0738 | 92.9 | 0.36 |
Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)nc1
| -0.673664 |
CHEMBL2386380
|
Aqueous solubility of the compound at pH 6.8
| 415.419 | 4.01872 | 71.84 | 0.285714 |
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2cccc(F)c12
| -7.880117 |
CHEMBL135339
|
Solubility in water
| 379.391 | 2.4743 | 73.48 | 0.190476 |
CN(C)Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
| -3.435895 |
CHEMBL2381897
|
Aqueous solubility of the compound in 25 uM phosphate buffer at pH 6.5
| 436.531 | 6.0161 | 66.49 | 0.28 |
Cn1nc(C(N)=O)c2c1-c1nc(NCc3ccncc3)ncc1CC2
| -3.653647 |
CHEMBL591230
|
Solubility at pH 7.0
| 335.371 | 1.0817 | 111.61 | 0.235294 |
COc1cc(Oc2ncccn2)ccc1-c1cc2c(cc1F)ncc1nc(C(C)O)n(C3CCN(CC#N)CC3)c12
| -4.508638 |
CHEMBL5086105
|
Solubility of compound in water at pH 6.8 by shake flask method based HPLC/UV analysis
| 553.598 | 5.19528 | 122.21 | 0.3 |
CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
| -4.445134 |
CHEMBL2398242
|
Solubility of the compound in phosphate buffer at pH 6.8 by HPLC analysis
| 696.745 | 7.0847 | 76.53 | 0.5 |
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)NCCCN(CCO)CCO
| -2.366532 |
CHEMBL57455
|
Solubility (phosphate buffer, pH 7.4)
| 817.042 | 1.1787 | 247.34 | 0.658537 |
C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1
| -4.744727 |
CHEMBL3410657
|
Aqueous solubility of the compound in pH 7.4 phosphate buffer after 24 hrs by LC-UV analysis
| 473.599 | 2.9323 | 113.52 | 0.521739 |
CC[C@@]1(OC(=O)CNC(=O)CNC(=O)CC[C@H](N)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
| -1.240532 |
CHEMBL57773
|
Aqueous solubility was measured
| 591.577 | 0.055 | 209.01 | 0.344828 |
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1
| -3.983756 |
CHEMBL2018969
|
Equilibrium solubility of the compound in water after 24 hrs by HPLC analysis
| 549.074 | 3.996 | 122.55 | 0.25 |
N#Cc1cnc2c(Cl)cc(NCc3cn(C4CCNCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
| -4.009784 |
CHEMBL498028
|
Aqueous stability at pH 7.4 after 18 hrs
| 511.392 | 5.42408 | 103.48 | 0.25 |
CN(CCc1c(F)cccc1Cl)c1nnc(-c2ccco2)o1
| -4.662406 |
CHEMBL4225158
|
Aqueous solubility of the compound at pH 7.4
| 321.739 | 3.801 | 55.3 | 0.2 |
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)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
| -5.430231 |
CHEMBL92
|
Aqueous solubility of compound
| 807.89 | 3.2596 | 224.45 | 0.55814 |
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)C[C@H](N)Cc1cc(F)c(F)cc1F)C(C)C)C(C)(C)C
| -3.033155 |
CHEMBL5177113
|
Aqueous solubility of compound at pH 4 by UPLC analysis
| 1,036.159 | 7.2752 | 238.84 | 0.45283 |
Cc1nn(C)c(C)c1-c1ccc2c(c1)N(c1nc3c(s1)C(=O)NC(C)(C)C3)CCO2
| -3.457175 |
CHEMBL525352
|
Solubility in pH 7.4 buffer
| 423.542 | 3.75544 | 72.28 | 0.409091 |
Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
| -3.751588 |
CHEMBL4586402
|
Solubility of compound in pH 7.4 phosphate buffer after 24 hrs by HPLC analysis
| 592.622 | 5.68072 | 112.24 | 0.354839 |
Cn1c(=O)nc2n(CCC3CC3)nc(-c3nc4ccccc4s3)nc-2c1=O
| -4.468521 |
CHEMBL1095614
|
Solubility in aqueous buffer at pH 7.4
| 380.433 | 1.9136 | 95.56 | 0.333333 |
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21
| -6.522879 |
CHEMBL1200472
|
Solubility of the compound in 0.1 M phosphate buffer at 600 uM at pH 7.4 after 24 hrs by LC/MS/MS analysis
| 386.801 | 5.0262 | 15.6 | 0.176471 |
COc1ccc2nc(NC(=O)C(CC3CCCC3)c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)sc2n1
| -4.036401 |
CHEMBL573983
|
Aqueous solubility by HPLC analysis
| 543.715 | 3.9386 | 104.73 | 0.5 |
CC(C)CNCc1ccc(C(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
| -2.045817 |
CHEMBL544827
|
Aqueous solubility (25 degree C)
| 388.942 | 2.7939 | 89.26 | 0.3125 |
CC(C)C(NC(=O)Cn1c(-c2cccs2)ncc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
| -4.048354 |
CHEMBL10975
|
Solubility of compound in 0.01 M sodium phosphate buffer at pH = 7.4
| 536.532 | 3.9927 | 119.39 | 0.291667 |
CCOC(=O)c1sc(Nc2nc(N3CCC(N(C)C)CC3)cc(N3CCNC(C(N)=O)C3)n2)nc1C
| -4.413015 |
CHEMBL492548
|
Aqueous solubility at pH 6.5
| 517.66 | 0.95572 | 141.84 | 0.608696 |
COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
| -1.727961 |
CHEMBL315013
|
Aqueous solubility
| 534.516 | 1.913 | 55.76 | 0.423077 |
COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
| -4.725625 |
CHEMBL2029678
|
Solubility of the compound in phosphate buffered saline
| 462.535 | 3.52982 | 96.95 | 0.26087 |
COc1ccc(-c2ccc(OCc3cc(C(=O)NS(=O)(=O)c4ccccc4)oc3C)cc2)nc1
| -4.202784 |
CHEMBL3260458
|
Solubility of the compound in 0.1 M phosphate buffer/0.15 M KCl at pH 7.4 after 24 hrs
| 478.526 | 4.35632 | 107.73 | 0.12 |
Cc1ccc(C(=O)O)cc1NC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1
| -5.585027 |
CHEMBL3335655
|
Aqueous solubility of the compound
| 430.504 | 5.49532 | 95.5 | 0.192308 |
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)N[C@H](COC)C(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
| -3.123177 |
CHEMBL4229110
|
Aqueous solubility in pH 6.5 phosphate buffer
| 756.923 | 2.6459 | 194.36 | 0.594595 |
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)nc3)c2n1
| -1.769287 |
CHEMBL2315166
|
Aqueous solubility in pH 7.4 buffer
| 411.514 | 1.1089 | 120.99 | 0.5 |
Nc1nnc(CCc2ccccc2)s1
| -2.886057 |
CHEMBL1410825
|
Solubility of the compound at pH 7.4
| 205.286 | 1.9055 | 51.8 | 0.2 |
Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
| -4.83995 |
CHEMBL4160662
|
Solubility in aqueous buffer solution at pH 6.8 by UV absorbance spectroscopy
| 532.648 | 5.45848 | 103.05 | 0.25 |
COC(=O)c1ccc(/C=N/NC(=O)c2ccc(N(C)C)cc2)cc1
| -5.769551 |
CHEMBL3764764
|
Aqueous solubility of the compound in buffer at pH 7.4 after 24 hrs by spectrophotometric method
| 325.368 | 2.3031 | 71 | 0.166667 |
COc1cc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCOCC1
| -3.498612 |
CHEMBL5174740
|
Aqueous solubility of compound by HPLC analysis
| 664.603 | 7.73672 | 94.18 | 0.3125 |
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
| -3.125638 |
CHEMBL258734
|
Aqueous solubility of the compound at pH 6.5 by modified shake-flask method
| 731.844 | 3.1443 | 180.52 | 0.628571 |
CNc1nc(NCCCN(C)C)c2sc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2n1
| -3.56501 |
CHEMBL3120167
|
Solubility of the compound in phosphate buffer at pH 6.5 by HPLC-DAD-MS analysis
| 477.478 | 5.8012 | 53.08 | 0.4 |
COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC
| -3.613334 |
CHEMBL2144205
|
Aqueous solubility of the compound at pH 7.4
| 492.624 | 2.8099 | 75.22 | 0.481481 |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
| -4 |
CHEMBL3360775
|
Solubility in phosphate buffer
| 2,253.669 | -6.39696 | 916.33 | 0.598039 |
O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CCOCC2)CC1
| -3.816092 |
CHEMBL4800691
|
Solubility in sodium phosphate buffer at pH 3 at 1 mg incubated for 24 hrs by triple quadrupole mass spectrometry
| 399.413 | 3.2445 | 70.67 | 0.578947 |
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](Cc1c[nH]cn1)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)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](Cc1cnc[nH]1)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 |
CHEMBL4847968
|
Solubility of the compound in lactate at pH 5 by UPLC analysis
| 4,479.133 | -16.82203 | 1,805.9 | 0.625 |
O=C(CC1CCNCC1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
| -4.047662 |
CHEMBL4762260
|
Aqueous solubility of compound
| 418.498 | 1.74189 | 96.22 | 0.473684 |
CNC(=O)c1cc(Br)cc(N(C)c2ccc(OC)cc2)c1
| -5.634624 |
CHEMBL2420883
|
Aqueous solubility of the compound at pH 7.4 after 4 hrs by HPLC-UV method
| 349.228 | 3.5852 | 41.57 | 0.1875 |
CCN(CC)Cc1cc(Nc2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3n2)ccc1O
| -3.709965 |
CHEMBL4582849
|
Solubility in pH 6.5 phosphate buffered saline after 20 hrs by shake flask method
| 449.58 | 4.4247 | 88.75 | 0.25 |
N#Cc1ccc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccc2c1
| -4.967946 |
CHEMBL3342984
|
Aqueous solubility of compound in pH 6.5 solution by shake flask method
| 399.406 | 3.43278 | 97.11 | 0.086957 |
S=C(NCCCNC(=S)NC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
| -4.045757 |
CHEMBL4126127
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 460.757 | 4.2423 | 48.12 | 0.92 |
COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2.[Cl-]
| -1.91364 |
CHEMBL274346
|
Solubility of the compound in sodium phosphate buffer at pH 8.6 at 25 degC after 1 week by HPLC-ESIMS/MS analysis
| 373.836 | 0.0858 | 51.8 | 0.25 |
C[C@H](O)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
| -4.69897 |
CHEMBL2170470
|
Solubility of compound in phosphate buffer at pH 7.4
| 549.451 | 3.0604 | 128.62 | 0.454545 |
CNC1(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1
| -3.375917 |
CHEMBL4441947
|
Solubility of compound at pH 7 incubated for 24 hrs by LC/UV analysis
| 432.502 | 0.0775 | 120.74 | 0.5 |
CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(NCCN(C)C)n2)s1
| -5.622731 |
CHEMBL1258976
|
Aqueous solubility of the compound at pH 6.5
| 416.982 | 4.7143 | 65.97 | 0.35 |
CO[C@@H](C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1
| -4.142668 |
CHEMBL3220034
|
Solubility of the compound in aqueous phosphate buffer at pH 7.4 after 24 hrs at 25 degC by LC-UV analysis
| 436.476 | 2.12778 | 126.32 | 0.428571 |
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