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: | t265 | |
|---|---|---|
| Name: | Codeine | |
| Description: | ||
| Labels: | ||
| CAS: | 76-57-3 | |
| InChi Code: | InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.52 |
experimental value |
| -2.33 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.904 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.815 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |