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: | t270 | |
|---|---|---|
| Name: | Prazosin | |
| Description: | ||
| Labels: | ||
| CAS: | 19216-56-9 | |
| InChi Code: | InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.08 |
experimental value |
| -3.652 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.743 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.804 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |