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: | M058 | |
|---|---|---|
| Name: | Fenoterol | |
| Description: | ||
| Labels: | ||
| CAS: | 13392-18-2 | |
| InChi Code: | InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3 |
Properties
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.36 |
experimental value |
| -7.31 |
Eq.4: QSAR model for membrane permeability at pH 3 (Training set) |
logPe_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.07 |
experimental value |
| -7.11 |
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)]
| Value | Source or prediction |
|---|---|
| -6.84 |
experimental value |
| -6.98 |
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)]
| Value | Source or prediction |
|---|---|
| -6.9 |
experimental value |
| -6.64 |
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)]
| Value | Source or prediction |
|---|---|
| -6.84 |
experimental value |
| -6.49 |
Eq.8: QSAR model for highest membrane permeability (Training set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.75 |
experimental value |
| -6.02 |
Eq.9: QSAR model for intrinsic membrane permeability (Training 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 (Training set) |
logPe_pH5_class: Class of logarithmic effective membrane permeability at pH 5 i
| Value | Source 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
| Value | Source 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
| Value | Source 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
| Value | Source 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
| Value | Source or prediction |
|---|---|
| L |
experimental value |
| H |
Eq.9_class: Classification model for intrinsic membrane permeability (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4023046 | US EPA CompTox Dashboard |