Oja, M.; Maran, U. pH-permeability profiles for drug substances: Experimental detection, comparison with human intestinal absorption and modelling. Eur. J. Pharm. Sci. 2018, 123, 429-440.
Compound
| ID: | M122 | |
|---|---|---|
| Name: | Prednisone | |
| Description: | ||
| Labels: | ||
| CAS: | 53-03-2 | |
| InChi Code: | InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 |
Properties
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.74 |
experimental value |
| -6.31 |
Eq.4: QSAR model for membrane permeability at pH 3 (Training set) |
logPe_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.74 |
experimental value |
| -6.13 |
Eq.5: QSAR model for membrane permeability at pH 5 (Training set) |
logPe_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.77 |
experimental value |
| -6.35 |
Eq.6: QSAR model for membrane permeability at pH 7.4 (Validation set) |
logPe_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.69 |
experimental value |
| -6.37 |
Eq.7: QSAR model for membrane permeability at pH 9 (Training set) |
logPe_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.69 |
experimental value |
| -6.23 |
Eq.8: QSAR model for highest membrane permeability (Validation set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.7 |
experimental value |
| -6.02 |
Eq.9: QSAR model for intrinsic membrane permeability (Training set) |
logPe_pH3_class: Class of logarithmic effective membrane permeability at pH 3 i
| Value | Source or prediction |
|---|---|
| L |
experimental value |
| L |
Eq.4_class: Classification model for membrane permeability at pH 3 (Training set) |
logPe_pH5_class: Class of logarithmic effective membrane permeability at pH 5 i
| Value | Source or prediction |
|---|---|
| L |
experimental value |
| H |
Eq.5_class: Classification model for membrane permeability at pH 5 (Training set) |
logPe_pH7.4_class: Class of logarithmic effective membrane permeability at pH 7.4 i
| Value | Source or prediction |
|---|---|
| L |
experimental value |
| L |
Eq.6_class: Classification model for membrane permeability at pH 7.4 (Validation set) |
logPe_pH9_class: Class of logarithmic effective membrane permeability at pH 9 i
| Value | Source or prediction |
|---|---|
| L |
experimental value |
| L |
Eq.7_class: Classification model for membrane permeability at pH 9 (Training set) |
logPe_highest_class: Class of highest logarithmic effective membrane permeability for pH range 3 to 9 i
| Value | Source or prediction |
|---|---|
| L |
experimental value |
| L |
Eq.8_class: Classification model for highest membrane permeability (Validation set) |
logPo_class: Class of logarithmic intrinsic membrane permeability i
| Value | Source or prediction |
|---|---|
| L |
experimental value |
| H |
Eq.9_class: Classification model for intrinsic membrane permeability (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4021185 | US EPA CompTox Dashboard |