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: | E10 | |
|---|---|---|
| Name: | Benzocaine | |
| Description: | ||
| Labels: | ||
| CAS: | 94-09-7 | |
| InChi Code: | InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 |
Properties
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.21 |
experimental value |
| -5.89 |
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 |
|---|---|
| -4.9 |
experimental value |
| -5.65 |
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 |
|---|---|
| -4.95 |
experimental value |
| -5.8 |
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 |
|---|---|
| -4.9 |
experimental value |
| -5.85 |
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 |
|---|---|
| -4.9 |
experimental value |
| -5.75 |
Eq.8: QSAR model for highest membrane permeability (External validation set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.89 |
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 |
|---|---|
| H |
experimental value |
| H |
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 |
| H |
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) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXCID301804 | US EPA CompTox Dashboard |