Alternatived Products of [ 121562-08-1 ]
Product Details of [ 121562-08-1 ]
CAS No. : 121562-08-1
MDL No. : MFCD12827917
Formula :
C5 H5 BrN2 O
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
189.01
Pubchem ID : -
Synonyms :
Calculated chemistry of [ 121562-08-1 ]
Physicochemical Properties
Num. heavy atoms :
9
Num. arom. heavy atoms :
5
Fraction Csp3 :
0.6
Num. rotatable bonds :
1
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
34.46
TPSA :
38.92 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) :
-6.22 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.22
Log Po/w (XLOGP3) :
1.74
Log Po/w (WLOGP) :
1.65
Log Po/w (MLOGP) :
1.1
Log Po/w (SILICOS-IT) :
2.15
Consensus Log Po/w :
1.77
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.45
Solubility :
0.666 mg/ml ; 0.00352 mol/l
Class :
Soluble
Log S (Ali) :
-2.17
Solubility :
1.27 mg/ml ; 0.0067 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-2.32
Solubility :
0.905 mg/ml ; 0.00479 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.8
Safety of [ 121562-08-1 ]