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:M015
Name:Betaxolol
Description:
Labels:
CAS:63659-18-7
InChi Code:InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

Properties

Class_pH3: Class of membrane permeability at pH 3 i

ValueSource or prediction
L

experimental value

L

M1: Model at pH 3 with hydrophobicity descriptor (Validation set)

L

M7: Model at pH 3 with theoretical molecular descriptors (Validation set)

Class_pH5: Class of membrane permeability at pH 5 i

ValueSource or prediction
L

experimental value

L

M2: Model at pH 5 with hydrophobicity descriptor (Training set)

L

M8: Model at pH 5 with theoretical molecular descriptors (Training set)

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

ValueSource or prediction
H

experimental value

L

M3: Model at pH 7.4 with hydrophobicity descriptor (Training set)

H

M9: Model at pH 7.4 with theoretical molecular descriptors (Training set)

Class_pH9: Class of membrane permeability at pH 9 i

ValueSource 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

ValueSource 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

ValueSource 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)

Links to External Resources