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:M135
Name:Sulfachloropyridazine
Description:
Labels:
CAS:80-32-0
InChi Code:InChI=1S/C10H9ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

Properties

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

ValueSource or prediction
-7.18

experimental value
-6.93

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
-7.21

experimental value
-6.78

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

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

ValueSource or prediction
-7.42

experimental value
-7

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

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

ValueSource or prediction
-7.54

experimental value
-7.09

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
-7.18

experimental value
-6.69

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

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

ValueSource or prediction
-7.16

experimental value
-6.56

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 (Training 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 (Validation 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 (Validation 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