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: | A24 | |
|---|---|---|
| Name: | Penicillin G | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 61-33-6 | |
| InChi Code: | InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.25 |
experimental value |
| -5.96 |
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 |
|---|---|
| -5.97 |
experimental value |
| -5.96 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5046934 | US EPA CompTox Dashboard |