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:M091
Name:Metoprolol
Description:
Labels:
CAS:51384-51-1
InChi Code:InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

Properties

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

ValueSource or prediction
-7.45

experimental value

-7.21

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

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

ValueSource or prediction
-7.24

experimental value

-6.9

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
-6.29

experimental value

-6.16

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
-5.61

experimental value

-5.76

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

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

ValueSource or prediction
-5.61

experimental value

-5.7

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

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

ValueSource or prediction
-4.13

experimental value

-4.7

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 (Validation 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

H

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
H

experimental value

H

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

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

ValueSource or prediction
H

experimental value

H

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

logPo_class: Class of logarithmic intrinsic membrane permeability i

ValueSource or prediction
H

experimental value

H

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

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