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
|
|---|---|---|---|---|---|---|---|
O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1C(=O)c1cc(-c2ccccc2)nc2ccccc12
| -2.735508 |
CHEMBL4218659
|
Aqueous solubility of the compound
| 489.497 | 6.1639 | 62.3 | 0.178571 |
C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2F)cc1F
| -1.38465 |
CHEMBL5079947
|
Aqueous solubility of compound by UPLC method
| 487.356 | 4.97988 | 111.45 | 0.190476 |
CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CCNC5)ccc32)no1
| -3.777284 |
CHEMBL3746226
|
Aqueous solubility of the compound at pH 6.8
| 432.484 | 4.235 | 107.1 | 0.304348 |
COc1ccc2c(c1)[nH]c(=N)c1c3cccc(F)c3cn21
| -1.841638 |
CHEMBL3416409
|
Solubility in water at 25 degC sonicated for 10 mins by HPLC method
| 281.29 | 3.20097 | 53.28 | 0.0625 |
N#Cc1ncc(C(=O)N[C@H](Cc2ccccc2)CN2CCCC2)c(NCC2CCC3(CC2)CC3)n1
| -4.243164 |
CHEMBL455912
|
Aqueous solubility at pH 6.8
| 472.637 | 4.16748 | 93.94 | 0.571429 |
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1ccc(Cl)cc1)O2
| -4.615409 |
CHEMBL239074
|
Aqueous solubility at pH 6.5
| 494.983 | 3.3007 | 136.46 | 0.28 |
COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
| -2.658565 |
CHEMBL3341815
|
Solubility of the compound in water at pH 4
| 747.297 | 4.713 | 174.64 | 0.473684 |
CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccc(C)cc2n1
| -4.791305 |
CHEMBL583242
|
Aqueous solubility at pH 7.4
| 432.915 | 4.89272 | 91.83 | 0.130435 |
CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C
| -4.657577 |
CHEMBL2409196
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 24 hrs
| 395.398 | 2.5612 | 116.37 | 0.263158 |
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](CCC(=O)O)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](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
| -3.860121 |
CHEMBL4853852
|
Solubility of the compound in bis-tris propane at pH 8 by UPLC analysis
| 4,457.035 | -18.17663 | 1,831.59 | 0.624365 |
O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCO1
| -2.148742 |
CHEMBL5285661
|
Solubility of compound at pH 7.4
| 294.307 | 2.4323 | 62.66 | 0.230769 |
Cl.O=C(NC1CCNCC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
| -3.809668 |
CHEMBL2443043
|
Solubility of the compound in neutral buffer at pH 7
| 476.873 | 3.3569 | 159.99 | 0.238095 |
O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c1F
| -4.30103 |
CHEMBL4292910
|
Aqueous solubility of the compound in phosphate-buffered saline at pH 7.2 after 1 to 24 hrs
| 373.355 | 5.2503 | 53.09 | 0 |
OC1CCN(c2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2)C1
| -3.563837 |
CHEMBL4536120
|
Aqueous solubility of compound
| 425.533 | 3.4442 | 74.17 | 0.409091 |
CSc1ccc(NC(=O)Nc2cc(C)nc3ccccc23)cc1
| -5.886057 |
CHEMBL524969
|
Aqueous solubility of compound at pH 7.4
| 323.421 | 4.90912 | 54.02 | 0.111111 |
CNC(=O)Nc1sc2c(C)cc(NS(=O)(=O)c3cccs3)cc2c1C(N)=O
| -4.89279 |
CHEMBL4280851
|
Solubility of the compound in phosphate buffer of pH 7.4 after 24 hrs by RP-HPLC analysis
| 424.529 | 2.92222 | 130.39 | 0.125 |
N#Cc1c(N)nc2nc(C3CCC3)ncc2c1N
| -3.66354 |
CHEMBL3634887
|
Aqueous solubility of the compound in 0.1 M phosphate buffer after 18 hrs
| 240.27 | 1.32838 | 114.5 | 0.333333 |
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)([O-])O.[Na+]
| -1.987341 |
CHEMBL4558520
|
Solubility in water
| 485.636 | 1.4734 | 98.69 | 0.133333 |
CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC(O)CO)c1cc(F)cc(F)c13)[nH]c2=O
| -3.731678 |
CHEMBL4464007
|
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
| 475.496 | 0.6685 | 113 | 0.521739 |
CC1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1
| -3.616397 |
CHEMBL248502
|
Aqueous solubility of the compound
| 413.425 | 2.79758 | 91.88 | 0.470588 |
O=C(NCCc1c[nH]c2ccccc12)C(=O)c1c[nH]c2ccc(F)cc12
| -6.066158 |
CHEMBL3808685
|
Aqueous solubility of compound after 12 hrs by shake-flask method
| 349.365 | 3.3299 | 77.75 | 0.1 |
CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1
| -5.30103 |
CHEMBL2335911
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 by HPLC-UV analysis
| 397.482 | 4.94092 | 79.8 | 0.166667 |
CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3nnn4ccccc34)c(Cl)cn2)C1
| -3.275724 |
CHEMBL4764938
|
Solubility of compound in phosphate buffer at pH 7.4 using dried form of sample
| 412.881 | 3.0781 | 101.28 | 0.35 |
Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
| -1.281672 |
CHEMBL277595
|
Compound was evaluated for the aqueous solubility (AS) in mg/mL (Measured in 0.2 M phosphate buffer of pH 7.4)
| 439.946 | 4.67628 | 101.3 | 0.222222 |
CC(C)OC(=O)C1=CN(C(=O)c2ccc(CCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1cc(F)ccc21.Cl
| -2.004137 |
CHEMBL601228
|
Equilibrium solubility in 0.5% methylcellulose/2% Tween-80 in water
| 570.105 | 5.3296 | 74.87 | 0.419355 |
COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1Oc1c(C)n[nH]c1C
| -2.021037 |
CHEMBL4446230
|
Solubility of compound in methanesulfonic acid buffer at pH 4.5
| 476.533 | 4.05824 | 104.06 | 0.307692 |
CCC(CC)(NC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1)CC2(C)C)c1ccc(C)cc1.Cl
| -6.102437 |
CHEMBL1689047
|
Aqueous solubility of the compound at pH 6.8 by HPLC
| 481.084 | 6.65904 | 58.95 | 0.428571 |
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](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -3.69897 |
CHEMBL4877066
|
Solubility of the compound in bis-tris propane at pH 7 by UPLC analysis
| 4,390.036 | -18.35453 | 1,791.29 | 0.654639 |
O=C(/C=C/C=C/c1ccccc1)c1ccc(F)cc1F
| -4.536388 |
CHEMBL4061852
|
Aqueous solubility of the compound in water at 1 mg exposed to ultrasound for 1 hr measured after 30 mins by UV-spectrophotometric method
| 270.278 | 4.4171 | 17.07 | 0 |
COc1cc2cc(C(=O)CCC3CC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC.[Br-]
| -2.784968 |
CHEMBL87959
|
Aqueous solubility
| 548.543 | 2.821 | 44.76 | 0.444444 |
CN(C1=NC(=O)/C(=C\c2ccc(N3CCNCC3)cc2)S1)c1ccccc1
| -4.988117 |
CHEMBL3402020
|
Solubility in pH 7.4 buffer after 18 hrs by UV spectroscopy based microSol assay
| 378.501 | 3.2029 | 47.94 | 0.238095 |
O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2cccnc2)c1
| -3.871105 |
CHEMBL4097764
|
Solubility of the compound in pH 6.8 aqueous buffer by UV absorbance method
| 438.487 | 4.4227 | 76.46 | 0.115385 |
CC(C)Cn1cnc(-c2ccccc2)c1-c1nc2c(N)ncnc2s1
| -4.154902 |
CHEMBL1079590
|
Aqueous solubility at pH 7
| 350.451 | 3.855 | 82.51 | 0.222222 |
Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
| -5.764576 |
CHEMBL4117175
|
Aqueous solubility of the compound
| 639.688 | 3.6863 | 144.47 | 0.294118 |
C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c21
| -2.409492 |
CHEMBL4129817
|
Aqueous solubility in pH 7.4 buffer
| 477.535 | 3.6174 | 79.18 | 0.652174 |
Cc1ccc(O)cc1NC(=O)c1c[nH]c2ccccc2c1=O
| -4.528708 |
CHEMBL5275368
|
Solubility of the compound in water by UV spectophotometry analysis
| 294.31 | 2.79442 | 82.19 | 0.058824 |
CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4NC(C)c4ccccn4)ncn3)cccc2s1
| -5.462056 |
CHEMBL525804
|
Solubility in phosphate buffered saline at pH 7
| 550.566 | 7.0909 | 101.92 | 0.148148 |
CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)ncnc32)CC1
| -3.285522 |
CHEMBL4541672
|
Aqueous solubility of compound at pH 7.4 measured after 18 hrs by UV-spectrometry
| 386.548 | 0.9958 | 56.56 | 0.75 |
COc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1F
| -4.771019 |
CHEMBL1630822
|
Solubility of the compound in water at pH 7.0 by HPLC
| 401.354 | 2.3738 | 114.43 | 0.277778 |
CC(=O)c1c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cccc1N1CCN(C)CC1
| -3.769551 |
CHEMBL1097374
|
Solubility at pH 7 after 24 hrs by LC-MS/MS analysis
| 460.542 | 1.7726 | 122.27 | 0.375 |
O=C(O)c1cc(-c2ccc(C3=CC4CCC(C3)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -6.154495 |
CHEMBL5078289
|
Aqueous solubility of the compound at pH 7.4
| 499.532 | 7.7985 | 49.33 | 0.193548 |
CC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O
| -4.356547 |
CHEMBL258459
|
Aqueous solubility at pH 7.4
| 551.672 | 3.0461 | 159.82 | 0.318182 |
CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
| -3.823909 |
CHEMBL4758064
|
Solubility in water measured for protonated species
| 436.633 | 4.0848 | 97.99 | 0.961538 |
O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](OCc2c(F)cccc2F)CC1
| -4.508638 |
CHEMBL395738
|
Solubility in sodium phosphate buffer at pH 7.4
| 418.528 | 5.0606 | 50.36 | 0.708333 |
CN(C)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
| -1.630099 |
CHEMBL226686
|
Solubility in phosphate buffer at pH 6.5
| 352.435 | 2.5011 | 108.56 | 0.764706 |
Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3cccnn3)n2)cc1
| -3.910095 |
CHEMBL4546641
|
Aqueous solubility of compound
| 433.516 | 4.4068 | 88.51 | 0.227273 |
Cc1ccc(-c2c(C)nn3c(NC4CCN(C(C)C)CC4)cc(C)nc23)cc1
| -4.136677 |
CHEMBL2207857
|
Solubility of the compound at pH 7.4
| 377.536 | 4.60626 | 45.46 | 0.478261 |
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)NN
| -5.261749 |
CHEMBL4074917
|
Aqueous solubility of the compound in phosphate buffer at pH 7.4 after 4 hrs by HPLC-UV analysis
| 438.491 | 4.4335 | 149.98 | 0.08 |
CC(N)C(=O)Nc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2ccccc2N(C)C31
| -4.143304 |
CHEMBL4849118
|
Solubility of the compound in double distilled water
| 389.459 | 2.6005 | 94.46 | 0.272727 |
Cc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
| -6.455932 |
CHEMBL5094887
|
Solubility of the compound at pH 7.4
| 512.488 | 4.99332 | 102.44 | 0.307692 |
COCOc1cc(C(=O)OCCCOC(=O)c2cc(OCOC)c(OCc3ccccc3)c(OCOC)c2)cc(OCOC)c1OCc1ccccc1
| -5.522879 |
CHEMBL5274225
|
Aqueous solubility of compound assessed as Cmax incubated for 3 days by UV spectrophotometer based shake-flask method
| 736.767 | 6.1793 | 144.9 | 0.333333 |
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
| -6.183777 |
CHEMBL175691
|
Aqueous solubility of the compound at pH 7.4 by HPLC analysis
| 366.428 | 4.9891 | 97.42 | 0.090909 |
O=S(=O)(Cc1ccc(F)cc1)N1CCc2[nH]c3ccccc3c2C1
| -5.332957 |
CHEMBL5189538
|
Solubility of compound in pH 6.5 phosphate buffer by nephelometry
| 344.411 | 3.1951 | 53.17 | 0.222222 |
COc1ccc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cn1
| -3.542109 |
CHEMBL155139
|
Solubility (buffer pH 4)
| 696.849 | 4.6674 | 155.01 | 0.358974 |
Cl.Cl.O=[N+]([O-])c1cc(CSc2nnc(CCCCCN3CCN(Cc4ccccc4)CC3)o2)cc([N+](=O)[O-])c1
| -2.045757 |
CHEMBL4063266
|
Solubility in pH 5 acetate buffer by HPLC method
| 599.541 | 5.5525 | 131.68 | 0.44 |
CCC[C@@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)NC)CC1
| -4.920819 |
CHEMBL4299668
|
Solubility of compound in pH 7.4 phosphate buffer
| 741.755 | 5.8768 | 104.31 | 0.470588 |
Cc1ccc(O)c(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)N[C@@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1
| -3.67162 |
CHEMBL3288030
|
Aqueous solubility of the compound at pH 7.4
| 764.943 | 6.17942 | 128.29 | 0.431818 |
CCN(CC)CCCN(C)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)CCC(C)(O)C3)c1
| -4.086186 |
CHEMBL5188634
|
Solubility of compound in phosphate buffer at pH 7.4
| 692.248 | 6.8399 | 97.27 | 0.441176 |
C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1nccs1
| -4.174283 |
CHEMBL4639937
|
Solubility of the compound in water
| 373.442 | 2.1303 | 117.59 | 0.4375 |
COc1cncc(NC(=O)c2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)c1
| -4.619789 |
CHEMBL473622
|
Solubility at pH 7.4
| 428.492 | 4.7044 | 104.11 | 0.2 |
Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)cc(CCC(=O)O)c2c(=O)n1CC1CCCO1
| -7.708949 |
CHEMBL4228072
|
Solubility of the compound in Tris-buffer at pH 7.4 after 16 hrs by HPLC method
| 511.622 | 5.0172 | 107.44 | 0.322581 |
CN(C)[C@H]1CCN(C(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1
| -2.956305 |
CHEMBL2177591
|
Solubility in 50 mM phosphate buffer at pH 6.5 by HPLC method
| 551.613 | 5.2552 | 90.7 | 0.266667 |
CC(NC(=S)NCCCCNC(=S)NC(C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
| -3.920819 |
CHEMBL4127979
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 530.892 | 5.9046 | 48.12 | 0.933333 |
CC(C)c1nc(CN(C)C(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)co1
| -3.422789 |
CHEMBL155727
|
Solubility (buffer pH 7.4)
| 698.865 | 5.3752 | 158.92 | 0.410256 |
CC(C#Cc1ccccc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
| -3.551687 |
CHEMBL387658
|
Aqueous solubility of the compound
| 391.814 | 2.7974 | 87.72 | 0.095238 |
Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
| -4.555794 |
CHEMBL2418594
|
Aqueous solubility of the compound in Britton-Robinson buffer at pH 6.5 after 48 hrs by shake-flask method
| 510.602 | 4.4852 | 132.01 | 0.321429 |
Cn1c(=O)nc2n(CCCC(F)(F)F)nc(-c3cccc(OC(F)(F)F)c3)nc-2c1=O
| -3.767004 |
CHEMBL1098626
|
Solubility in aqueous buffer at pH 7.4
| 449.311 | 2.7449 | 91.9 | 0.352941 |
CCCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -4.09691 |
CHEMBL504512
|
Solubility in water
| 987.34 | 4.9522 | 244.35 | 0.62 |
CCOP(=O)(C[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O)OCC
| -1.221849 |
CHEMBL2313672
|
Aqueous solubility of the compound after 1 hr
| 431.817 | 1.6108 | 145.61 | 0.6875 |
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cccc(OC(F)(F)F)c1
| -5.267606 |
CHEMBL4473101
|
Solubility of compound in water by LC-UV analysis
| 354.244 | 2.3511 | 91.67 | 0.142857 |
S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
| -4.187087 |
CHEMBL4129410
|
Aqueous solubility of the compound in 0.1 M sodium phosphate buffer at pH 7.4
| 434.693 | 6.6572 | 24.06 | 0.75 |
Cc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
| -4.026872 |
CHEMBL490428
|
Solubility in pH 7.4 buffer
| 422.514 | 3.58012 | 92.27 | 0.333333 |
CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cn2)C(=O)C1
| -4.108889 |
CHEMBL2147098
|
Solubility of the compound at pH 7.4 after 18 hrs by UV spectrometry
| 371.353 | 1.7269 | 114.31 | 0.352941 |
COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(OC)cc4c23)ccc1O
| -9.638272 |
CHEMBL4744915
|
Aqueous solubility of compound in deionized water by HPLC-HRMS analysis
| 661.616 | 2.6348 | 202.15 | 0.264706 |
NC(=O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1
| -5.522879 |
CHEMBL4126566
|
Solubility of the compound in pH 7.4 phosphate buffer saline after 1 hr by chemiluminescence nitrogen detection method
| 366.424 | 4.6531 | 80.9 | 0 |
COc1ccc(-c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)nc1
| -5.184551 |
CHEMBL1632256
|
Solubility of the compound in water at pH 7.0 by HPLC
| 382.376 | 2.8397 | 101.54 | 0.263158 |
C[C@H]1CN(c2cc(N(CCO)Cc3cccc4ccccc34)[nH]c(=O)n2)CCO1
| -4 |
CHEMBL2165189
|
Solubility of the compound in HBSS buffer at pH 7.4 by LC-MS analysis
| 394.475 | 2.1471 | 81.69 | 0.363636 |
Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccncn3)n2)cc1
| -4.161151 |
CHEMBL4572065
|
Aqueous solubility of compound
| 433.516 | 4.4068 | 88.51 | 0.227273 |
CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
| -6.195724 |
CHEMBL539697
|
Aqueous solubility of the compound at pH 7.4
| 627.746 | 5.81227 | 151.53 | 0.352941 |
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](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](CCC(=O)O)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 |
CHEMBL4856671
|
Solubility of the compound in bis-tris propane at pH 6.5 by UPLC analysis
| 4,457.035 | -18.17663 | 1,831.59 | 0.624365 |
CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O
| -3.730264 |
CHEMBL4445363
|
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
| 445.47 | 1.3076 | 92.77 | 0.5 |
CN(C)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.Cl
| -5.593251 |
CHEMBL2041468
|
Solubility of the compound in water
| 391.968 | 4.5987 | 44.37 | 0.3 |
O=C(O)c1cc(-c2ccc(C34CCNCC3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
| -5.567419 |
CHEMBL5077557
|
Aqueous solubility of the compound at pH 4
| 487.521 | 7.1418 | 49.33 | 0.233333 |
O=[N+]([O-])c1cn2c(n1)OC[C@@H](Oc1ccc(C(F)(F)F)cn1)C2
| -3.599728 |
CHEMBL1836006
|
Aqueous solubility of the compound in water at pH 7 by HPLC analysis
| 330.222 | 2.0451 | 92.31 | 0.333333 |
CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccccc3)CC2)c(F)c1
| -4.457895 |
CHEMBL495939
|
Aqueous solubility in phosphate buffer at pH 6.5 by lyophilization solubility assay
| 516.616 | 3.2621 | 91.83 | 0.24 |
CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)C1CCNCC1
| -3.69037 |
CHEMBL606187
|
Solubility at pH 7
| 385.443 | 2.378 | 90.12 | 0.45 |
CN(C)CCc1ccc(-c2nc(N)nc3ccccc23)cc1
| -3.928118 |
CHEMBL4799076
|
Aqueous solubility of compound at pH 7.4
| 292.386 | 2.9831 | 55.04 | 0.222222 |
COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1
| -4.117769 |
CHEMBL487554
|
Aqueous solubility in phosphate-buffered saline at pH 7.4
| 393.451 | 2.13454 | 98.06 | 0.35 |
N#Cc1ccc(Oc2ccc3c(ccc(=O)n3CCN3CCCCC3)c2)cc1
| -3.853872 |
CHEMBL5196338
|
Solubility of the compound in phosphate buffer by high throughput method
| 373.456 | 4.15138 | 58.26 | 0.304348 |
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(OC2COC2)nc1C1CCCC1
| -3.322393 |
CHEMBL4437905
|
Aqueous solubility of the compound in pH 7.4 HBSS buffer HPLC-MS analysis
| 413.518 | 2.5812 | 93.57 | 0.782609 |
CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
| -3.275724 |
CHEMBL3343299
|
Aqueous solubility in pH 7.4 0.05 M phosphate buffer by HPLC method
| 459.999 | 5.6944 | 67.6 | 0.391304 |
Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1
| -1.646522 |
CHEMBL392573
|
Solubility in water at pH 7
| 385.515 | 4.58814 | 46.32 | 0.375 |
Cc1nc2ccccc2c2ccc(C[C@H](N)C(=O)O)cc12
| -3 |
CHEMBL1165573
|
Solubility in water
| 280.327 | 2.65082 | 76.21 | 0.176471 |
CS(=O)(=O)c1ccc([C@@H](CC2CCOCC2)C(=O)Nc2ncc(F)s2)cc1
| -3.141216 |
CHEMBL479948
|
Aqueous solubility at pH 6.5 buffer
| 412.508 | 3.2247 | 85.36 | 0.444444 |
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
| -3.696804 |
CHEMBL1738758
|
Solubility of compound at pH 7
| 532.527 | 1.9239 | 134.66 | 0.416667 |
CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4cccc(Cl)c4Cl)c3c2)CC1
| -4.356547 |
CHEMBL480457
|
Aqueous solubility of the compound
| 430.339 | 4.1359 | 74.49 | 0.238095 |
C[C@@H]1C[C@H](N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C1
| -3.462879 |
CHEMBL3942186
|
Aqueous solubility in pH 6.8 FsSIF after 48 to 72 hrs by HPLC analysis
| 435.482 | 3.9866 | 84.37 | 0.26087 |
CCOC(=O)c1c(C)nc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)nc1C
| -4.672845 |
CHEMBL4174071
|
Solubility in n-octanol at pH 7.4 after 24 hrs by HPLC analysis
| 495.971 | 4.14444 | 116.94 | 0.333333 |
Cc1ccc(-c2cccc(CO)c2)cc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
| -4.099091 |
CHEMBL3753860
|
Aqueous solubility of compound at pH 6 after 20 hrs by HPLC analysis
| 389.451 | 4.72166 | 86.63 | 0.166667 |
Cc1ccc(-c2cccc(CO)c2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
| -3.207738 |
CHEMBL3754085
|
Aqueous solubility of compound at pH 6 at 2 mM after 20 hrs by HPLC
| 390.439 | 4.11666 | 99.52 | 0.173913 |
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