Alternatived Products of [ 1208222-39-2 ]
Product Details of [ 1208222-39-2 ]
CAS No. : 1208222-39-2
MDL No. : MFCD22683818
Formula :
C22 H14 F3 NO3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : SPBGRXOPAXZSER-UHFFFAOYSA-N
M.W :
397.35
Pubchem ID : 45281794
Synonyms :
Calculated chemistry of [ 1208222-39-2 ]
Physicochemical Properties
Num. heavy atoms :
29
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.09
Num. rotatable bonds :
5
Num. H-bond acceptors :
6.0
Num. H-bond donors :
0.0
Molar Refractivity :
103.66
TPSA :
46.61 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-5.03 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.01
Log Po/w (XLOGP3) :
5.2
Log Po/w (WLOGP) :
5.71
Log Po/w (MLOGP) :
3.06
Log Po/w (SILICOS-IT) :
5.0
Consensus Log Po/w :
4.4
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.71
Solubility :
0.000777 mg/ml ; 0.00000195 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.93
Solubility :
0.000471 mg/ml ; 0.00000119 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-8.05
Solubility :
0.00000353 mg/ml ; 0.0000000089 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.65
Safety of [ 1208222-39-2 ]
Application In Synthesis of [ 1208222-39-2 ]
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Downstream synthetic route of [ 1208222-39-2 ]
1
[ 1160247-88-0 ]
[ 98-80-6 ]
[ 1208222-39-2 ]
Yield Reaction Conditions Operation in experiment
With bis[tris( 1,1-dimethylethyl)phosphine]-palladium; caesium carbonate In tetrahydrofuran; water at 120℃; for 0.333333h; Microwave irradiation;
Reference:
[1]Location in patent: scheme or table
Bridges, Thomas M.; Kennedy, J. Phillip; Cho, Hyekyung P.; Breininger, Micah L.; Gentry, Patrick R.; Hopkins, Corey R.; Conn, P. Jeffrey; Lindsley, Craig W.
[Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 2, p. 558 - 562]