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:t4
Name:Acetaminophen
Description:
Labels:
CAS:103-90-2
InChi Code:InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

Properties

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

ValueSource or prediction
-1.03

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

-1.586

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

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

ValueSource or prediction
-1.03

experimental value

-2.325

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

-1.55

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

-1.82

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