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:	v30
	Name:	Desipramine
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3

Properties

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

Value	Source or prediction
-3.76	experimental value
-3.613	M2: Model with RDKit descriptors from training set 2 (Validation set)
-4.24	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)