Alternatived Products of [ 86776-50-3 ]
Product Details of [ 86776-50-3 ]
CAS No. : | 86776-50-3 |
MDL No. : | MFCD00689047 |
Formula : |
C16H12FNO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | CDXMJQJMSJCJLU-UHFFFAOYSA-N |
M.W : |
269.27
|
Pubchem ID : | 13643744 |
Synonyms : |
|
Calculated chemistry of [ 86776-50-3 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
72.29 |
TPSA : |
50.09 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.14 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.0 |
Log Po/w (XLOGP3) : |
3.95 |
Log Po/w (WLOGP) : |
3.9 |
Log Po/w (MLOGP) : |
3.62 |
Log Po/w (SILICOS-IT) : |
4.21 |
Consensus Log Po/w : |
3.74 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.18 |
Solubility : |
0.0179 mg/ml ; 0.0000664 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.7 |
Solubility : |
0.00535 mg/ml ; 0.0000199 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.76 |
Solubility : |
0.000466 mg/ml ; 0.00000173 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.21 |
Safety of [ 86776-50-3 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|