Alternatived Products of [ 84839-95-2 ]
Product Details of [ 84839-95-2 ]
CAS No. : 84839-95-2
MDL No. : MFCD09701455
Formula :
C10 H8 BrN
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ONJNEQXRWAWITH-UHFFFAOYSA-N
M.W : 222.08
Pubchem ID : 13088043
Synonyms :
Calculated chemistry of [ 84839-95-2 ]
Physicochemical Properties
Num. heavy atoms :
12
Num. arom. heavy atoms :
10
Fraction Csp3 :
0.1
Num. rotatable bonds :
0
Num. H-bond acceptors :
1.0
Num. H-bond donors :
0.0
Molar Refractivity :
54.41
TPSA :
12.89 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.35 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.37
Log Po/w (XLOGP3) :
3.25
Log Po/w (WLOGP) :
3.31
Log Po/w (MLOGP) :
2.85
Log Po/w (SILICOS-IT) :
3.6
Consensus Log Po/w :
3.08
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.88
Solubility :
0.0292 mg/ml ; 0.000132 mol/l
Class :
Soluble
Log S (Ali) :
-3.19
Solubility :
0.142 mg/ml ; 0.000639 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.95
Solubility :
0.00251 mg/ml ; 0.0000113 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.36