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: | M098 | |
|---|---|---|
| Name: | Naratriptan | |
| Description: | ||
| Labels: | ||
| CAS: | 121679-13-8 | |
| InChi Code: | InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 |
Properties
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.9 |
experimental value |
| -7.45 |
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 |
|---|---|
| -6.77 |
experimental value |
| -7.21 |
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)]
| Value | Source or prediction |
|---|---|
| -6.77 |
experimental value |
| -6.6 |
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 |
|---|---|
| -6.68 |
experimental value |
| -6.21 |
Eq.7: QSAR model for membrane permeability at pH 9 (Validation set) |
logPe_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.68 |
experimental value |
| -6.12 |
Eq.8: QSAR model for highest membrane permeability (Training set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.3 |
experimental value |
| -5.25 |
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 (Training 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 (Training 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 (Validation 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 |
| H |
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 |
|---|---|
| DTXSID7023354 | US EPA CompTox Dashboard |