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:t55
Name:Hexobarbital
Description:
Labels:
CAS:56-29-1
InChi Code:InChI=1/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)

Properties

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

ValueSource or prediction
-2.67

Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. http://dx.doi.org/http://doi.org/10.5599/admet.698

-2.655

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

logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]

ValueSource or prediction
-2.67

experimental value

-2.715

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

-2.229

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

-2.533

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