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:t145
Name:trimipramine
Description:
Labels:
CAS:739-71-9
InChi Code:InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3

Properties

logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]

ValueSource or prediction
-5.54

experimental value

-3.966

M2: Model with RDKit descriptors from training set 2 (Training set)

-4.419

M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set)

-4.442

M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set)