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: | N2 | |
|---|---|---|
| Name: | Caffeine | |
| Description: | ||
| Labels: | Neutral | |
| CAS: | 58-08-2 | |
| InChi Code: | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
Properties
LogPeff_average: Average logarithmic effective membrane permeability for pH range 3 to 9 of neutral compounds [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.57 |
experimental value |
| -5.94 |
Eq.9: QSAR model for average membrane permeability of neutral compounds (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0020232 | US EPA CompTox Dashboard |