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:sc119
Name:Miconazole
Description:
Labels:
CAS:
InChi Code:InChI=1/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2

Properties

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

ValueSource or prediction
-5.82

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

-6.221

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

-6.221

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
-5.82

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

-6.29

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

-6.29

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

-5.255

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

-5.255

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

-5.922

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

-5.922

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