10967/203 - QDB Compounds

QsarDB Repository

Oja, M.; Maran, U. pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling. Eur. J. Pharm. Sci. 2018, 123, 429-440.

Compound

ID:E41
Name:Phenazopyridine
Description:
Labels:
CAS:94-78-0
InChi Code:InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)

Properties

logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]

ValueSource or prediction
-6.79

experimental value

-6.78

Eq.4: QSAR model for membrane permeability at pH 3 (External validation set)

logPe_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]

ValueSource or prediction
-5.65

experimental value

-6.55

Eq.5: QSAR model for membrane permeability at pH 5 (External validation set)

logPe_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]

ValueSource or prediction
-5.12

experimental value

-5.94

Eq.6: QSAR model for membrane permeability at pH 7.4 (External validation set)

logPe_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]

ValueSource or prediction
-5.16

experimental value

-5.94

Eq.7: QSAR model for membrane permeability at pH 9 (External validation set)

logPe_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 [log(cm/s)]

ValueSource or prediction
-5.12

experimental value

-5.76

Eq.8: QSAR model for highest membrane permeability (External validation set)

logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]

ValueSource or prediction
-5.13

experimental value

-5.58

Eq.9: QSAR model for intrinsic membrane permeability (External validation set)

logPe_pH3_class: Class of logarithmic effective membrane permeability at pH 3 i

ValueSource or prediction
L

experimental value

L

Eq.4_class: Classification model for membrane permeability at pH 3 (External validation set)

logPe_pH5_class: Class of logarithmic effective membrane permeability at pH 5 i

ValueSource or prediction
H

experimental value

L

Eq.5_class: Classification model for membrane permeability at pH 5 (External validation set)

logPe_pH7.4_class: Class of logarithmic effective membrane permeability at pH 7.4 i

ValueSource or prediction
H

experimental value

H

Eq.6_class: Classification model for membrane permeability at pH 7.4 (External validation set)

logPe_pH9_class: Class of logarithmic effective membrane permeability at pH 9 i

ValueSource or prediction
H

experimental value

H

Eq.7_class: Classification model for membrane permeability at pH 9 (External validation set)

logPe_highest_class: Class of highest logarithmic effective membrane permeability for pH range 3 to 9 i

ValueSource or prediction
H

experimental value

H

Eq.8_class: Classification model for highest membrane permeability (External validation set)

logPo_class: Class of logarithmic intrinsic membrane permeability i

ValueSource or prediction
H

experimental value

H

Eq.9_class: Classification model for intrinsic membrane permeability (External validation set)

Links to External Resources