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:AMF6
Name:Cefadroxil
Description:
Labels:Ampholyte
CAS:50370-12-2
InChi Code:InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

Properties

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

ValueSource or prediction
-7.07

experimental value
-7.78

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
-7.17

experimental value
-7.92

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

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

ValueSource or prediction
-7.06

experimental value
-7.51

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
-7.11

experimental value
-7.4

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
-7.06

experimental value
-7.65

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

Links to External Resources