Alternatived Products of [ 25109-28-8 ]
Product Details of [ 25109-28-8 ]
CAS No. : | 25109-28-8 |
MDL No. : | MFCD00019339 |
Formula : |
C12H15Br
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LVIJLEREXMVRAN-UHFFFAOYSA-N |
M.W : |
239.15
|
Pubchem ID : | 90718 |
Synonyms : |
|
Calculated chemistry of [ 25109-28-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
61.03 |
TPSA : |
0.0 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.19 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.05 |
Log Po/w (XLOGP3) : |
5.02 |
Log Po/w (WLOGP) : |
4.5 |
Log Po/w (MLOGP) : |
4.42 |
Log Po/w (SILICOS-IT) : |
4.35 |
Consensus Log Po/w : |
4.27 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.76 |
Solubility : |
0.00415 mg/ml ; 0.0000173 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.76 |
Solubility : |
0.00415 mg/ml ; 0.0000174 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.69 |
Solubility : |
0.00486 mg/ml ; 0.0000203 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
1.62 |
Categories