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:	v129
	Name:	Tamoxifen
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-

Properties

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

Value	Source or prediction
-7.55	experimental value
-5.658	M2: Model with RDKit descriptors from training set 2 (Validation set)
-6.96	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)