Alternatived Products of [ 646054-51-5 ]
Product Details of [ 646054-51-5 ]
CAS No. : 646054-51-5
MDL No. : MFCD21332979
Formula :
C13 H7 F4 NO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : BXRVWNWNFBLHPD-UHFFFAOYSA-N
M.W :
285.19
Pubchem ID : 70700070
Synonyms :
Calculated chemistry of [ 646054-51-5 ]
Physicochemical Properties
Num. heavy atoms :
20
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.08
Num. rotatable bonds :
3
Num. H-bond acceptors :
6.0
Num. H-bond donors :
0.0
Molar Refractivity :
65.66
TPSA :
45.82 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-4.94 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.24
Log Po/w (XLOGP3) :
4.36
Log Po/w (WLOGP) :
5.99
Log Po/w (MLOGP) :
3.8
Log Po/w (SILICOS-IT) :
2.74
Consensus Log Po/w :
3.83
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.6
Solubility :
0.00715 mg/ml ; 0.0000251 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.04
Solubility :
0.00261 mg/ml ; 0.00000917 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-5.46
Solubility :
0.000998 mg/ml ; 0.0000035 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
2.26
Safety of [ 646054-51-5 ]