Alternatived Products of [ 36132-08-8 ]
Product Details of [ 36132-08-8 ]
CAS No. : | 36132-08-8 |
MDL No. : | MFCD03090642 |
Formula : |
C8H5Br2N
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | JBAQNCIQGHTHGK-UHFFFAOYSA-N |
M.W : |
274.94
|
Pubchem ID : | 623771 |
Synonyms : |
|
Calculated chemistry of [ 36132-08-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
53.7 |
TPSA : |
15.79 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) : |
-5.54 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.3 |
Log Po/w (XLOGP3) : |
3.43 |
Log Po/w (WLOGP) : |
3.69 |
Log Po/w (MLOGP) : |
3.02 |
Log Po/w (SILICOS-IT) : |
3.88 |
Consensus Log Po/w : |
3.26 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.31 |
Solubility : |
0.0134 mg/ml ; 0.0000489 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-3.44 |
Solubility : |
0.0993 mg/ml ; 0.000361 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.99 |
Solubility : |
0.00284 mg/ml ; 0.0000103 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
1.5 |