ID: | M129 | |
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Name: | Quetiapine | |
Description: | ||
Labels: | ||
CAS: | 111974-69-7 | |
InChi Code: | InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2 |
logPe_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
Value | Source or prediction |
---|---|
-7 |
experimental value |
-7 |
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 |
---|---|
-5.94 |
experimental value |
-6.16 |
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 |
---|---|
-4.49 |
experimental value |
-5.17 |
Eq.6: QSAR model for membrane permeability at pH 7.4 (Training set) |
logPe_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]
Value | Source or prediction |
---|---|
-4.44 |
experimental value |
-5.19 |
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 |
---|---|
-4.44 |
experimental value |
-5.05 |
Eq.8: QSAR model for highest membrane permeability (Training set) |
logPo: Logarithmic intrinsic membrane permeability [log(cm/s)]
Value | Source or prediction |
---|---|
-3.88 |
experimental value |
-4.5 |
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 |
---|---|
H |
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 |
---|---|
H |
experimental value |
H |
Eq.6_class: Classification model for membrane permeability at pH 7.4 (Training set) |
logPe_pH9_class: Class of logarithmic effective membrane permeability at pH 9 i
Value | Source or prediction |
---|---|
H |
experimental value |
H |
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 |
---|---|
H |
experimental value |
H |
Eq.8_class: Classification model for highest membrane permeability (Training set) |
logPo_class: Class of logarithmic intrinsic membrane permeability i
Value | Source or prediction |
---|---|
H |
experimental value |
H |
Eq.9_class: Classification model for intrinsic membrane permeability (Training set) |
Link | Resource description |
---|---|
DTXCID903546 | US EPA CompTox Dashboard |