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:sc98
Name:Triamterene
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)

Properties

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

ValueSource or prediction
-4.11

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

-3.472

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

-3.472

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
-4.11

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

-3.221

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

-3.221

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

-3.596

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

-3.596

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

-3.43

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

-3.43

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