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: | t122 | |
|---|---|---|
| Name: | prasterone acetate | |
| Description: | ||
| Labels: | ||
| CAS: | 853-23-6 | |
| InChi Code: | InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.46 |
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. http://dx.doi.org/https://doi.org/10.1021/ci049909h |
| -4.859 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.433 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.335 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |