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

Class_pH3: Class of membrane permeability at pH 3 i

Value	Source or prediction
L	M1: Model at pH 3 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
L	M7: Model at pH 3 with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

Class_pH5: Class of membrane permeability at pH 5 i

Value	Source or prediction
L	M2: Model at pH 5 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
L	M8: Model at pH 5 with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

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

Value	Source or prediction
L	M3: Model at pH 7.4 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
L	M9: Model at pH 7.4 with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

Class_pH9: Class of membrane permeability at pH 9 i

Value	Source or prediction
L	M4: Model at pH 9 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
L	M10: Model at pH 9 with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

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

Value	Source or prediction
L	M5: Model for highest membrane permeability with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
H	M11: Model for highest membrane permeability with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

Class_logPo: Class of intrinsic membrane permeability i

Value	Source or prediction
L	M6: Model for intrinsic membrane permeability (logPo) with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
H	M12: Model for intrinsic membrane permeability (logPo) with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

Class_FDA: BCS permeability class for FDA reference drugs i

Value	Source or prediction
L	experimental value
L	Fig5_1: Decision tree based on models with hydrophobicity descriptors (FDA reference drugs for BCS permeability class)
L	Fig5_2: Decision tree based on the models with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

Link	Resource description
DTXCID202982	US EPA CompTox Dashboard