Alternatived Products of [ 1026201-52-4 ]
Product Details of [ 1026201-52-4 ]
CAS No. : | 1026201-52-4 |
MDL No. : | MFCD11043994 |
Formula : |
C8H5BrN2O2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | OTRXOKOMHXXKKN-UHFFFAOYSA-N |
M.W : |
241.04
|
Pubchem ID : | 59287268 |
Synonyms : |
|
Calculated chemistry of [ 1026201-52-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
49.85 |
TPSA : |
54.6 ?2 |
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) : |
-5.89 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.41 |
Log Po/w (XLOGP3) : |
2.65 |
Log Po/w (WLOGP) : |
1.79 |
Log Po/w (MLOGP) : |
1.05 |
Log Po/w (SILICOS-IT) : |
0.96 |
Consensus Log Po/w : |
1.57 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-3.45 |
Solubility : |
0.0855 mg/ml ; 0.000355 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.45 |
Solubility : |
0.086 mg/ml ; 0.000357 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.32 |
Solubility : |
1.16 mg/ml ; 0.00481 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.95 |
Safety of [ 1026201-52-4 ]