Alternatived Products of [ 79387-71-6 ]
Product Details of [ 79387-71-6 ]
CAS No. : | 79387-71-6 |
MDL No. : | MFCD06202626 |
Formula : |
C5H5BrOS
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DBRSLMCLMMFHEF-UHFFFAOYSA-N |
M.W : |
193.06
|
Pubchem ID : | 11435467 |
Synonyms : |
|
Calculated chemistry of [ 79387-71-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.2 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
38.15 |
TPSA : |
48.47 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.21 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.92 |
Log Po/w (XLOGP3) : |
1.78 |
Log Po/w (WLOGP) : |
1.85 |
Log Po/w (MLOGP) : |
1.29 |
Log Po/w (SILICOS-IT) : |
3.07 |
Consensus Log Po/w : |
1.98 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.55 |
Solubility : |
0.538 mg/ml ; 0.00279 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.42 |
Solubility : |
0.74 mg/ml ; 0.00384 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.35 |
Solubility : |
0.86 mg/ml ; 0.00446 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.24 |