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:	v121
	Name:	Omeprazole
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

Properties

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

Value	Source or prediction
-3.56	experimental value
-4.103	M2: Model with RDKit descriptors from training set 2 (Validation set)
-3.201	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)