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: | M052 | |
|---|---|---|
| Name: | Doxepin | |
| Description: | ||
| Labels: | ||
| CAS: | 1668-19-5 | |
| InChi Code: | InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+ |
Properties
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.49 |
experimental value |
| -6.74 |
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 |
|---|---|
| -6.17 |
experimental value |
| -6.35 |
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 |
|---|---|
| -4.41 |
experimental value |
| -5.05 |
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)]
| Value | Source or prediction |
|---|---|
| -4.3 |
experimental value |
| -4.69 |
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 |
|---|---|
| -4.3 |
experimental value |
| -4.56 |
Eq.8: QSAR model for highest membrane permeability (Validation set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -1.72 |
experimental value |
| -2.68 |
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 |
|---|---|
| H |
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 |
|---|---|
| H |
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
| Value | Source 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
| Value | Source or prediction |
|---|---|
| H |
experimental value |
| H |
Eq.8_class: Classification model for highest membrane permeability (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 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7022966 | US EPA CompTox Dashboard |