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:	v41
	Name:	Estrone
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

Properties

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

Value	Source or prediction
-5.425	experimental value
-4.22	M2: Model with RDKit descriptors from training set 2 (Validation set)
-4.106	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)