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:	v45
	Name:	Fenbufen
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)

Properties

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

Value	Source or prediction
-5.245	experimental value
-4.151	M2: Model with RDKit descriptors from training set 2 (Validation set)
-3.774	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)