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:sc131
Name:Terfenadine
Description:
Labels:
CAS:
InChi Code:InChI=1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

Properties

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

ValueSource or prediction
-7.74

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

-7.409

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

-7.409

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
-7.74

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

-6.559

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

-6.559

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

-5.72

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

-5.72

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

-6.563

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

-6.563

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