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:M157
Name:Theobromine
Description:
Labels:
CAS:83-67-0
InChi Code:InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

Properties

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

ValueSource or prediction
-7.36

experimental value
-6.8

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
-7.23

experimental value
-6.74

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
-7.34

experimental value
-6.96

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
-7.34

experimental value
-7.02

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
-7.23

experimental value
-6.94

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

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

ValueSource or prediction
-7.27

experimental value
-7.13

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 (Training 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 (Training 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)

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