Alternatived Products of [ 1213363-07-5 ]
Product Details of [ 1213363-07-5 ]
CAS No. : | 1213363-07-5 |
MDL No. : | MFCD09254048 |
Formula : |
C8H9Br2NO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BSESVAZJMMNEGU-QMMMGPOBSA-N |
M.W : | 294.97 |
Pubchem ID : | 66515800 |
Synonyms : |
|
Calculated chemistry of [ 1213363-07-5 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.25 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
55.48 |
TPSA : |
46.25 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) : |
-7.03 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.13 |
Log Po/w (XLOGP3) : |
1.51 |
Log Po/w (WLOGP) : |
1.88 |
Log Po/w (MLOGP) : |
2.39 |
Log Po/w (SILICOS-IT) : |
2.34 |
Consensus Log Po/w : |
2.05 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.86 |
Solubility : |
0.409 mg/ml ; 0.00139 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.09 |
Solubility : |
2.4 mg/ml ; 0.00814 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.61 |
Solubility : |
0.0721 mg/ml ; 0.000244 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.09 |
Safety of [ 1213363-07-5 ]