Oja, M.; Sild, S.; Maran, U. Logistic Classification Models for pH-Permeability Profile: Predicting Permeability Classes for the Biopharmaceutical Classification System. J. Chem. Inf. Model. 2019, 59, 2442-2455.

Compound

	ID:	M088
	Name:	Medroxyprogesterone acetate
	Description:
	Labels:
	CAS:	71-58-9
	InChi Code:	InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

Class_pH3: Class of membrane permeability at pH 3 i

Value	Source or prediction
H	experimental value
H	M1: Model at pH 3 with hydrophobicity descriptor (Training set)
H	M7: Model at pH 3 with theoretical molecular descriptors (Training set)

Class_pH5: Class of membrane permeability at pH 5 i

Value	Source or prediction
H	experimental value
H	M2: Model at pH 5 with hydrophobicity descriptor (Training set)
H	M8: Model at pH 5 with theoretical molecular descriptors (Training set)

Class_pH7.4: Class of membrane permeability at pH 7.4 i

Value	Source or prediction
H	experimental value
H	M3: Model at pH 7.4 with hydrophobicity descriptor (Validation set)
H	M9: Model at pH 7.4 with theoretical molecular descriptors (Validation set)

Class_pH9: Class of membrane permeability at pH 9 i

Value	Source or prediction
H	experimental value
H	M4: Model at pH 9 with hydrophobicity descriptor (Training set)
H	M10: Model at pH 9 with theoretical molecular descriptors (Training set)

Class_highest: Class of highest membrane permeability for pH range 3 to 9 i

Value	Source or prediction
H	experimental value
H	M5: Model for highest membrane permeability with hydrophobicity descriptor (Validation set)
H	M11: Model for highest membrane permeability with theoretical molecular descriptors (Validation set)

Class_logPo: Class of intrinsic membrane permeability i

Value	Source or prediction
H	experimental value
H	M6: Model for intrinsic membrane permeability (logPo) with hydrophobicity descriptor (Validation set)
H	M12: Model for intrinsic membrane permeability (logPo) with theoretical molecular descriptors (Validation set)

Link	Resource description
DTXCID905527	US EPA CompTox Dashboard