ID: | E23 | |
---|---|---|
Name: | Flupirtine | |
Description: | ||
Labels: | ||
CAS: | 56995-20-1 | |
InChi Code: | InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20) |
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
Value | Source or prediction |
---|---|
-6.48 |
experimental value |
-6.66 |
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)]
Value | Source or prediction |
---|---|
-5.44 |
experimental value |
-6.52 |
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)]
Value | Source or prediction |
---|---|
-4.87 |
experimental value |
-5.77 |
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)]
Value | Source or prediction |
---|---|
-4.8 |
experimental value |
-5.71 |
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)]
Value | Source or prediction |
---|---|
-4.8 |
experimental value |
-5.55 |
Eq.8: QSAR model for highest membrane permeability (External validation set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
Value | Source or prediction |
---|---|
-2.82 |
experimental value |
-5.02 |
Eq.9: QSAR model for intrinsic membrane permeability (External validation set) |
logPe_pH3_class: Class of logarithmic effective membrane permeability at pH 3 i
Value | Source 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
Value | Source or prediction |
---|---|
H |
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
Value | Source or prediction |
---|---|
H |
experimental value |
H |
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
Value | Source or prediction |
---|---|
H |
experimental value |
H |
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
Value | Source or prediction |
---|---|
H |
experimental value |
H |
Eq.8_class: Classification model for highest membrane permeability (External validation set) |
logPo_class: Class of logarithmic intrinsic membrane permeability i
Value | Source or prediction |
---|---|
H |
experimental value |
H |
Eq.9_class: Classification model for intrinsic membrane permeability (External validation set) |
Link | Resource description |
---|---|
DTXCID4028410 | US EPA CompTox Dashboard |