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: | AMF38 | |
|---|---|---|
| Name: | Salbutamol | |
| Description: | ||
| Labels: | Ampholyte | |
| CAS: | 18559-94-9 | |
| InChi Code: | InChI=1/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 |
Properties
LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.68 |
experimental value |
| -7.47 |
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 |
|---|---|
| -6.59 |
experimental value |
| -7.06 |
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 |
|---|---|
| -6.43 |
experimental value |
| -6.85 |
Eq.13: QSAR model for membrane permeability of amphoteric compounds at pH 7.4 (Validation set) |
LogPeff_pH9: Logarithmic effective membrane permeability of amphoteric compounds at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.37 |
experimental value |
| -7 |
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 |
|---|---|
| -6.37 |
experimental value |
| -7.02 |
Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021255 | US EPA CompTox Dashboard |