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: | t104 | |
|---|---|---|
| Name: | Equilin | |
| Description: | ||
| Labels: | ||
| CAS: | 474-86-2 | |
| InChi Code: | InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.28 |
experimental value |
| -4.153 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.859 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.999 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |