Alternatived Products of [ 885702-34-1 ]
Product Details of [ 885702-34-1 ]
CAS No. : | 885702-34-1 |
MDL No. : | MFCD08272196 |
Formula : |
C4H2BrClN2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | FBEBVAQOMVWORE-UHFFFAOYSA-N |
M.W : |
193.43
|
Pubchem ID : | 45117394 |
Synonyms : |
|
Calculated chemistry of [ 885702-34-1 ]
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
34.74 |
TPSA : |
25.78 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) : |
-5.93 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.8 |
Log Po/w (XLOGP3) : |
2.19 |
Log Po/w (WLOGP) : |
1.89 |
Log Po/w (MLOGP) : |
0.99 |
Log Po/w (SILICOS-IT) : |
2.38 |
Consensus Log Po/w : |
1.85 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.97 |
Solubility : |
0.205 mg/ml ; 0.00106 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.37 |
Solubility : |
0.834 mg/ml ; 0.00431 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.12 |
Solubility : |
0.145 mg/ml ; 0.000752 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.06 |
Safety of [ 885702-34-1 ]