Alternatived Products of [ 866135-66-2 ]
Product Details of [ 866135-66-2 ]
CAS No. : | 866135-66-2 |
MDL No. : | MFCD06496194 |
Formula : |
C8H7BrN2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LPEITAUQQRNUAI-UHFFFAOYSA-N |
M.W : |
211.06
|
Pubchem ID : | 5260645 |
Synonyms : |
|
Calculated chemistry of [ 866135-66-2 ]
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
47.86 |
TPSA : |
17.3 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) : |
-5.35 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.2 |
Log Po/w (XLOGP3) : |
3.15 |
Log Po/w (WLOGP) : |
2.41 |
Log Po/w (MLOGP) : |
1.79 |
Log Po/w (SILICOS-IT) : |
2.07 |
Consensus Log Po/w : |
2.32 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.74 |
Solubility : |
0.0385 mg/ml ; 0.000183 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.18 |
Solubility : |
0.138 mg/ml ; 0.000656 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.33 |
Solubility : |
0.0985 mg/ml ; 0.000467 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.88 |
Safety of [ 866135-66-2 ]