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:t334
Name:naloxone
Description:
Labels:
CAS:465-65-6
InChi Code:InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1

Properties

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

ValueSource or prediction
-2.9

Llinàs, A.; Glen, R. C.; Goodman, J. M. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?. J. Chem. Inf. Model. 2008, 48, 1289–1303. http://dx.doi.org/https://doi.org/10.1021/ci800058v

-2.627

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

-2.689

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

-2.877

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