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:	v57
	Name:	Ketoconazole
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1

Properties

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

Value	Source or prediction
-3.915	experimental value
-5.078	M2: Model with RDKit descriptors from training set 2 (Validation set)
-4.039	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)