Cat.NO.:A281248 Purity:95%
Product Details of [ 101-23-5 ]
CAS No. : | 101-23-5 |
Formula : |
C13H10F3N |
M.W : |
237.22
|
SMILES Code : | FC(C1=CC(NC2=CC=CC=C2)=CC=C1)(F)F |
MDL No. : | MFCD00017998 |
InChI Key : | WJCRAVDPIMWFPG-UHFFFAOYSA-N |
Pubchem ID : | 7548 |
Safety of [ 101-23-5 ]
GHS Pictogram: | ![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H319-H413 |
Precautionary Statements: | P305+P351+P338 |
Computational Chemistry of [ 101-23-5 ] Show Less
Physicochemical Properties
Num. heavy atoms | 17 |
Num. arom. heavy atoms | 12 |
Fraction Csp3 | 0.08 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 60.99 |
TPSA ?
Topological Polar Surface Area: Calculated from |
12.03 Ų |
Lipophilicity
Log Po/w (iLOGP)?
iLOGP: in-house physics-based method implemented from |
2.49 |
Log Po/w (XLOGP3)?
XLOGP3: Atomistic and knowledge-based method calculated by |
4.35 |
Log Po/w (WLOGP)?
WLOGP: Atomistic method implemented from |
5.6 |
Log Po/w (MLOGP)?
MLOGP: Topological method implemented from |
4.27 |
Log Po/w (SILICOS-IT)?
SILICOS-IT: Hybrid fragmental/topological method calculated by |
3.71 |
Consensus Log Po/w?
Consensus Log Po/w: Average of all five predictions |
4.08 |
Water Solubility
Log S (ESOL):?
ESOL: Topological method implemented from |
-4.38 |
Solubility | 0.00999 mg/ml ; 0.0000421 mol/l |
Class?
Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)?
Ali: Topological method implemented from |
-4.32 |
Solubility | 0.0114 mg/ml ; 0.0000481 mol/l |
Class?
Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)?
SILICOS-IT: Fragmental method calculated by |
-5.86 |
Solubility | 0.000328 mg/ml ; 0.00000138 mol/l |
Class?
Solubility class: Log S scale |
Moderately soluble |
Pharmacokinetics
GI absorption?
Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant?
BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate?
P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor?
Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor?
Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
Yes |
CYP2C9 inhibitor?
Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor?
Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
Yes |
CYP3A4 inhibitor?
Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)?
Skin permeation: QSPR model implemented from |
-4.66 cm/s |
Druglikeness
Lipinski?
Lipinski (Pfizer) filter: implemented from |
1.0 |
Ghose?
Ghose filter: implemented from |
None |
Veber?
Veber (GSK) filter: implemented from |
0.0 |
Egan?
Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge?
Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score?
Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
Medicinal Chemistry
PAINS?
Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk?
Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness?
Leadlikeness: implemented from |
No; 1 violation:MW<2.0 |
Synthetic accessibility?
Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.88 |
Application In Synthesis of [ 101-23-5 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
- Downstream synthetic route of [ 101-23-5 ]
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