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:	v110
	Name:	Danazol
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1

Properties

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

Value	Source or prediction
-5.805	experimental value
-4.712	M2: Model with RDKit descriptors from training set 2 (Validation set)
-4.97	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)