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:	v55
	Name:	Indomethacin
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

Properties

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

Value	Source or prediction
-5.2	experimental value
-4.833	M2: Model with RDKit descriptors from training set 2 (Validation set)
-4.82	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)