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:t130
Name:Salbutamol
Description:
Labels:
CAS:18559-94-9
InChi Code:InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

Properties

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

ValueSource or prediction
-1.22

Boobier, S.; Osbourn, A.; Mitchell, J. B. O. Can human experts predict solubility better than computers?. J. Cheminform. 2017, 9, 63. http://dx.doi.org/https://doi.org/10.1186/s13321-017-0250-y

-2.676

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

-2.154

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

-2.346

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