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: | t170 | |
|---|---|---|
| Name: | Propoxyphene HCl | |
| Description: | ||
| Labels: | ||
| CAS: | 469-62-5 | |
| InChi Code: | InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.985 |
experimental value |
| -4.48 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.232 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.502 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |