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:t79
Name:4-Iodophenol
Description:
Labels:
CAS:540-38-5
InChi Code:InChI=1S/C6H5IO/c7-5-1-3-6(8)4-2-5/h1-4,8H

Properties

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

ValueSource or prediction
-1.72

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

-1.627

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

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

ValueSource or prediction
-1.72

experimental value

-2.39

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

-3.456

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

-2.491

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