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:	v93
	Name:	Sulindac
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

Properties

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

Value	Source or prediction
-4.51	experimental value
-4.97	M2: Model with RDKit descriptors from training set 2 (Validation set)
-4.404	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)