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:t319
Name:Uric acid
Description:
Labels:
CAS:69-93-2
InChi Code:InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

Properties

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

ValueSource or prediction
-3.665

experimental value

-0.759

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

-2.238

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

-1.676

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