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:	v120
	Name:	Mifepristone
	Description:
	Labels:
	CAS:
	InChi Code:	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

Properties

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

Value	Source or prediction
-5.825	experimental value
-5.624	M2: Model with RDKit descriptors from training set 2 (Validation set)
-4.753	M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)