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:M019
Name:Budesonide
Description:
Labels:
CAS:51333-22-3
InChi Code:InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1

Properties

Class_pH3: Class of membrane permeability at pH 3 i

ValueSource or prediction
H

experimental value

H

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

H

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

Class_pH5: Class of membrane permeability at pH 5 i

ValueSource or prediction
H

experimental value

H

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

H

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)

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
H

experimental value

H

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

H

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)

H

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

Links to External Resources