Alternatived Products of [ 855477-01-9 ]
Product Details of [ 855477-01-9 ]
CAS No. : | 855477-01-9 |
MDL No. : | MFCD16658736 |
Formula : |
C9H5BrFN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LSJWECDASRDXEY-UHFFFAOYSA-N |
M.W : | 226.05 |
Pubchem ID : | 16223765 |
Synonyms : |
|
Calculated chemistry of [ 855477-01-9 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
10 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
49.4 |
TPSA : |
12.89 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.63 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.12 |
Log Po/w (XLOGP3) : |
2.88 |
Log Po/w (WLOGP) : |
3.56 |
Log Po/w (MLOGP) : |
2.98 |
Log Po/w (SILICOS-IT) : |
3.54 |
Consensus Log Po/w : |
3.01 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.67 |
Solubility : |
0.048 mg/ml ; 0.000213 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.81 |
Solubility : |
0.35 mg/ml ; 0.00155 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.84 |
Solubility : |
0.00327 mg/ml ; 0.0000145 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.46 |
Safety of [ 855477-01-9 ]