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:	v73
	Name:	Perphenazine
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

Properties

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

Value	Source or prediction
-4.16	experimental value
-4.205	M2: Model with RDKit descriptors from training set 2 (Validation set)
-3.999	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)