10967/184 - QDB Compounds

QsarDB Repository

Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR QSAR Environ. Res. 2016, 27, 813-832.

Compound

ID:AMF29
Name:Norfloxacin
Description:
Labels:Ampholyte
CAS:70458-96-7
InChi Code:InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

Properties

LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]

ValueSource or prediction
-7.76

experimental value

-7.45

Eq.11: QSAR model for membrane permeability of amphoteric compounds at pH 3 (Training set)

LogPeff_pH5: Logarithmic effective membrane permeability of amphoteric compounds at pH 5 [log(cm/s)]

ValueSource or prediction
-7.59

experimental value

-7.7

Eq.12: QSAR model for membrane permeability of amphoteric compounds at pH 5 (Training set)

LogPeff_pH7.4: Logarithmic effective membrane permeability of amphoteric compounds at pH 7.4 [log(cm/s)]

ValueSource or prediction
-7.99

experimental value

-7.52

Eq.13: QSAR model for membrane permeability of amphoteric compounds at pH 7.4 (Training set)

LogPeff_pH9: Logarithmic effective membrane permeability of amphoteric compounds at pH 9 [log(cm/s)]

ValueSource or prediction
-7.96

experimental value

-7.6

Eq.14: QSAR model for membrane permeability of amphoteric compounds at pH 9 (Training set)

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

ValueSource or prediction
-7.59

experimental value

-7.74

Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Training set)

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