Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR QSAR Environ. Res. 2016, 27, 813-832.
Compound
| ID: | AMF25 | |
|---|---|---|
| Name: | Methyldopa | |
| Description: | ||
| Labels: | Ampholyte | |
| CAS: | 555-30-6 | |
| InChi Code: | InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 |
Properties
LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -8.17 |
experimental value |
| -8.2 |
Eq.11: QSAR model for membrane permeability of amphoteric compounds at pH 3 (Training set) |
LogPeff_pH5: Logarithmic effective membrane permeability of amphoteric compounds at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.86 |
experimental value |
| -7.68 |
Eq.12: QSAR model for membrane permeability of amphoteric compounds at pH 5 (Training set) |
LogPeff_pH7.4: Logarithmic effective membrane permeability of amphoteric compounds at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.69 |
experimental value |
| -7.43 |
Eq.13: QSAR model for membrane permeability of amphoteric compounds at pH 7.4 (Training set) |
LogPeff_pH9: Logarithmic effective membrane permeability of amphoteric compounds at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.08 |
experimental value |
| -7.4 |
Eq.14: QSAR model for membrane permeability of amphoteric compounds at pH 9 (Validation set) |
LogPeff_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 of amphoteric compounds [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.08 |
experimental value |
| -7.71 |
Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5023295 | US EPA CompTox Dashboard |