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: | B13 | |
|---|---|---|
| Name: | Cimetidine | |
| Description: | ||
| Labels: | Base | |
| CAS: | 51481-61-9 | |
| InChi Code: | InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14) |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.01 |
experimental value |
| -6.32 |
Eq.11: QSAR model for membrane permeability of basic compounds at pH 7.4 (Validation set) |
logPeff_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.03 |
experimental value |
| -6.4 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4020329 | US EPA CompTox Dashboard |