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: | v74 | |
|---|---|---|
| Name: | Phenacetin | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.37 |
experimental value |
| -2.731 |
M2: Model with RDKit descriptors from training set 2 (Validation set) |
| -2.289 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set) |