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: | E38 | |
|---|---|---|
| Name: | Nizatidine | |
| Description: | ||
| Labels: | ||
| CAS: | 76963-41-2 | |
| InChi Code: | InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3 |
Properties
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.19 |
experimental value |
| -8.02 |
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 |
|---|---|
| -6.99 |
experimental value |
| -7.13 |
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 |
|---|---|
| -5.94 |
experimental value |
| -6.4 |
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 |
|---|---|
| -5.85 |
experimental value |
| -6.41 |
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 |
|---|---|
| -5.85 |
experimental value |
| -6.32 |
Eq.8: QSAR model for highest membrane permeability (External validation set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.83 |
experimental value |
| -5.64 |
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 |
|---|---|
| L |
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 |
| L |
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 |
| L |
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 |
| L |
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 |
|---|---|
| DTXCID403376 | US EPA CompTox Dashboard |