Alternatived Products of [ 2089319-35-5 ]
Product Details of [ 2089319-35-5 ]
CAS No. : | 2089319-35-5 |
MDL No. : | MFCD30528900 |
Formula : |
C9H9BrO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XDUVTEPRZKJOLV-UHFFFAOYSA-N |
M.W : |
245.07
|
Pubchem ID : | 122173395 |
Synonyms : |
|
Calculated chemistry of [ 2089319-35-5 ]
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
52.41 |
TPSA : |
46.53 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) : |
-5.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.23 |
Log Po/w (XLOGP3) : |
3.03 |
Log Po/w (WLOGP) : |
2.25 |
Log Po/w (MLOGP) : |
2.36 |
Log Po/w (SILICOS-IT) : |
2.37 |
Consensus Log Po/w : |
2.45 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.48 |
Solubility : |
0.0815 mg/ml ; 0.000333 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.67 |
Solubility : |
0.0521 mg/ml ; 0.000213 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.14 |
Solubility : |
0.176 mg/ml ; 0.000718 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.77 |
Safety of [ 2089319-35-5 ]