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:sc13
Name:Carbamazepine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)

Properties

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

ValueSource or prediction
-3.22

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

-3.519

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

-3.519

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
-3.22

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

-4.005

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

-4.005

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

-4.059

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

-4.059

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

-3.861

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

-3.861

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