Alternatived Products of [ 885520-48-9 ]
Product Details of [ 885520-48-9 ]
CAS No. : | 885520-48-9 |
MDL No. : | MFCD07781547 |
Formula : |
C9H8BrN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SNVJZMYSWAVFCK-UHFFFAOYSA-N |
M.W : |
210.07
|
Pubchem ID : | 24728166 |
Synonyms : |
|
Calculated chemistry of [ 885520-48-9 ]
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.11 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
50.96 |
TPSA : |
15.79 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) : |
-5.38 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.07 |
Log Po/w (XLOGP3) : |
3.1 |
Log Po/w (WLOGP) : |
3.24 |
Log Po/w (MLOGP) : |
2.61 |
Log Po/w (SILICOS-IT) : |
3.67 |
Consensus Log Po/w : |
2.94 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.7 |
Solubility : |
0.0418 mg/ml ; 0.000199 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.1 |
Solubility : |
0.167 mg/ml ; 0.000795 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.53 |
Solubility : |
0.00621 mg/ml ; 0.0000296 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.51 |
Safety of [ 885520-48-9 ]