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: | t100 | |
|---|---|---|
| Name: | estriol | |
| Description: | ||
| Labels: | ||
| CAS: | 50-27-1 | |
| InChi Code: | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.96 |
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 |
| -3.558 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.651 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.529 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |