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:M024
Name:Cefadroxil
Description:
Labels:
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

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

ValueSource or prediction
-7.07

experimental value
-8.15

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
-7.08

experimental value
-7.88

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
-7.06

experimental value
-8.05

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
-7.11

experimental value
-8.29

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
-7.06

experimental value
-7.93

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

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

ValueSource or prediction
-7.01

experimental value
-8.47

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 (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 (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