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:	v3
	Name:	Alclofenac
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

Properties

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

Value	Source or prediction
-3.13	experimental value
-3.282	M2: Model with RDKit descriptors from training set 2 (Validation set)
-3.488	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)