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:sc6
Name:Atovaquone
Description:
Labels:
CAS:
InChi Code:InChI=1/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-

Properties

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

ValueSource or prediction
-6.07

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

-5.962

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

-5.962

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
-6.07

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

-5.938

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

-5.938

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

-5.047

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

-5.047

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

-5.649

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

-5.649

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