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: | t144 | |
|---|---|---|
| Name: | Labetalol HCl | |
| Description: | ||
| Labels: | ||
| CAS: | 36894-69-6 | |
| InChi Code: | InChI=1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.43 |
experimental value |
| -3.761 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.447 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.502 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |