10967/257 - QDB Compounds

QsarDB Repository

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)]

ValueSource 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)