Alternatived Products of [ 1547491-70-2 ]
Product Details of [ 1547491-70-2 ]
CAS No. : | 1547491-70-2 |
MDL No. : | MFCD24849694 |
Formula : |
C25H17Br
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AXVLLFWWMWDULG-UHFFFAOYSA-N |
M.W : |
397.31
|
Pubchem ID : | 90026835 |
Synonyms : |
|
Calculated chemistry of [ 1547491-70-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
26 |
Num. arom. heavy atoms : |
24 |
Fraction Csp3 : |
0.04 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
111.45 |
TPSA : |
0.0 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.5 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.89 |
Log Po/w (XLOGP3) : |
7.36 |
Log Po/w (WLOGP) : |
6.81 |
Log Po/w (MLOGP) : |
6.66 |
Log Po/w (SILICOS-IT) : |
7.3 |
Consensus Log Po/w : |
6.41 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.49 |
Solubility : |
0.0000128 mg/ml ; 0.0000000323 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.19 |
Solubility : |
0.0000257 mg/ml ; 0.0000000648 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.98 |
Solubility : |
0.0000000041 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.45 |
Safety of [ 1547491-70-2 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|