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:F04
Name:Atenolol
Description:
Labels:
CAS:29122-68-7
InChi Code:InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

Properties

Class_pH3: Class of membrane permeability at pH 3 i

ValueSource 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

ValueSource 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

ValueSource 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

ValueSource 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

ValueSource or prediction
L

M5: Model for highest membrane permeability with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
L

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
L

M6: Model for intrinsic membrane permeability (logPo) with hydrophobicity descriptor (FDA reference drugs for BCS permeability class)
L

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
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)

Links to External Resources