Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Compound
| ID: | t128 | |
|---|---|---|
| Name: | thiopropazate | |
| Description: | ||
| Labels: | ||
| CAS: | 84-06-0 | |
| InChi Code: | InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.7 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -4.79 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.446 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.751 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |