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: | t105 | |
|---|---|---|
| Name: | equilenin | |
| Description: | ||
| Labels: | ||
| CAS: | 517-09-9 | |
| InChi Code: | InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.25 |
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 |
| -4.328 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.651 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.501 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |