Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR QSAR Environ. Res. 2015, 26, 701-719.
Compound
| ID: | A2 | |
|---|---|---|
| Name: | Acetylsalicylic acid | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 50-78-2 | |
| InChi Code: | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.5 |
experimental value |
| -6 |
Eq.4: QSAR model for membrane permeability of acidic compounds at pH 3 (Validation set) |
logPeff_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.69 |
experimental value |
| -6 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5020108 | US EPA CompTox Dashboard |