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:sc30
Name:Desipramine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

Properties

logS0: Intrinsic aqueous solubility from single source [log(mol/L)]

ValueSource or prediction
-3.83

Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. http://dx.doi.org/http://doi.org/10.5599/admet.766

-4.051

M1: Model with Dragon descriptors from training set 1 (Tight test set)

-4.051

M1: Model with Dragon descriptors from training set 1 (Test sets together)

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

ValueSource or prediction
-3.83

Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. http://dx.doi.org/http://doi.org/10.5599/admet.766

-3.613

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

-3.613

M2: Model with RDKit descriptors from training set 2 (Test sets together)

-4.24

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

-4.24

M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together)

-3.968

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

-3.968

M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together)