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:sc129
Name:Tamoxifen
Description:
Labels:
CAS:
InChi Code:InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

Properties

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

ValueSource or prediction
-7.52

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

-7.037

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

-7.037

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
-7.52

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

-5.658

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

-5.658

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

-6.96

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

-6.96

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

-6.552

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

-6.552

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