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:	v51
	Name:	Griseofulvin
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1

Properties

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

Value	Source or prediction
-4.83	experimental value
-3.926	M2: Model with RDKit descriptors from training set 2 (Validation set)
-3.777	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)