Alternatived Products of [ 938061-47-3 ]
Product Details of [ 938061-47-3 ]
CAS No. : | 938061-47-3 |
MDL No. : | MFCD16610068 |
Formula : |
C9H8BrNO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ANRJERWGVMSBRX-UHFFFAOYSA-N |
M.W : | 226.07 |
Pubchem ID : | 19804063 |
Synonyms : |
|
Calculated chemistry of [ 938061-47-3 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.11 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
52.49 |
TPSA : |
25.02 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) : |
-5.75 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.24 |
Log Po/w (XLOGP3) : |
2.71 |
Log Po/w (WLOGP) : |
2.94 |
Log Po/w (MLOGP) : |
1.95 |
Log Po/w (SILICOS-IT) : |
3.17 |
Consensus Log Po/w : |
2.6 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.44 |
Solubility : |
0.0825 mg/ml ; 0.000365 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.89 |
Solubility : |
0.292 mg/ml ; 0.00129 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.27 |
Solubility : |
0.0121 mg/ml ; 0.0000537 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.77 |
Safety of [ 938061-47-3 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H302-H317 |
Packing Group: | N/A |
GHS Pictogram: |
|