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:M054
Name:Enrofloxacin
Description:
Labels:
CAS:93106-60-6
InChi Code:InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

Properties

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

ValueSource or prediction
-7.65

experimental value

-7.29

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

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

ValueSource or prediction
-7.29

experimental value

-6.49

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

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

ValueSource or prediction
-6.78

experimental value

-6.3

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

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

ValueSource or prediction
-7.01

experimental value

-6.73

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

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

ValueSource or prediction
-6.78

experimental value

-6.25

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

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

ValueSource or prediction
-6.43

experimental value

-6.52

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

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

ValueSource or prediction
L

experimental value

L

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

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

ValueSource or prediction
L

experimental value

L

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

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

ValueSource or prediction
L

experimental value

L

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

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

ValueSource or prediction
L

experimental value

L

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

logPo_class: Class of logarithmic intrinsic membrane permeability i

ValueSource or prediction
L

experimental value

L

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

Links to External Resources