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: | A30 | |
|---|---|---|
| Name: | Theobromine | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 83-67-0 | |
| InChi Code: | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.36 |
experimental value |
| -7.57 |
Eq.4: QSAR model for membrane permeability of acidic compounds at pH 3 (Training set) |
logPeff_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.23 |
experimental value |
| -7.4 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9026132 | US EPA CompTox Dashboard |