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: | t305 | |
|---|---|---|
| Name: | Hydrochlorothiazide | |
| Description: | ||
| Labels: | ||
| CAS: | 58-93-5 | |
| InChi Code: | InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.7 |
experimental value |
| -2.028 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.209 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.953 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |