10967/206 - QDB Compounds

QsarDB Repository

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:F27
Name:Phenytoin
Description:
Labels:
CAS:57-41-0
InChi Code:InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)

Properties

Class_pH3: Class of membrane permeability at pH 3 i

ValueSource or prediction
H

M1: Model at pH 3 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
H

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

ValueSource or prediction
H

M2: Model at pH 5 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
H

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

ValueSource or prediction
H

M3: Model at pH 7.4 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
H

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

ValueSource or prediction
H

M4: Model at pH 9 with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
H

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

ValueSource or prediction
H

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

ValueSource or prediction
H

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

ValueSource or prediction
H

experimental value
H

Fig5_1: Decision tree based on models with hydrophobicity descriptors (FDA reference drugs for BCS permeability class)
H

Fig5_2: Decision tree based on the models with theoretical molecular descriptors (FDA reference drugs for BCS permeability class)

Links to External Resources