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:	t330
	Name:	Fluconazole
	Description:
	Labels:
	CAS:	86386-73-4
	InChi Code:	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

Properties

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

Value	Source or prediction
-1.8	experimental value
-2.341	M2: Model with RDKit descriptors from training set 2 (Training set)
-1.746	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set)
-2.406	M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set)