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:E15
Name:Chlorthalidone
Description:
Labels:
CAS:77-36-1
InChi Code:InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

Properties

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

ValueSource or prediction
-7.15

experimental value

-6.52

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

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

ValueSource or prediction
-7.06

experimental value

-6.4

Eq.5: QSAR model for membrane permeability at pH 5 (External validation set)

logPe_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]

ValueSource or prediction
-7.17

experimental value

-6.82

Eq.6: QSAR model for membrane permeability at pH 7.4 (External validation set)

logPe_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]

ValueSource or prediction
-7.24

experimental value

-6.95

Eq.7: QSAR model for membrane permeability at pH 9 (External 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

-6.65

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

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

ValueSource or prediction
-7.14

experimental value

-6.94

Eq.9: QSAR model for intrinsic membrane permeability (External validation 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 (External 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 (External validation 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 (External 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 (External 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 (External 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 (External validation set)

Links to External Resources