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:M114
Name:Pentamidine
Description:
Labels:
CAS:100-33-4
InChi Code:InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

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 (Validation set)

L

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

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

ValueSource or prediction
L

experimental value

L

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

L

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

Class_pH9: Class of membrane permeability at pH 9 i

ValueSource or prediction
L

experimental value

L

M4: Model at pH 9 with hydrophobicity descriptor (Training set)

L

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
L

experimental value

L

M5: Model for highest membrane permeability with hydrophobicity descriptor (Training set)

L

M11: Model for highest membrane permeability with theoretical molecular descriptors (Training 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 (Training set)

L

M12: Model for intrinsic membrane permeability (logPo) with theoretical molecular descriptors (Training set)

Links to External Resources