Alternatived Products of [ 429-07-2 ]
Product Details of [ 429-07-2 ]
CAS No. : 429-07-2
MDL No. : MFCD00043179
Formula :
C8 H20 F6 NP
Boiling Point :
-
Linear Structure Formula : -
InChI Key : KLKUOIXSIDDDCN-UHFFFAOYSA-N
M.W :
275.22
Pubchem ID : 9885
Synonyms :
Calculated chemistry of [ 429-07-2 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
0
Fraction Csp3 :
1.0
Num. rotatable bonds :
4
Num. H-bond acceptors :
6.0
Num. H-bond donors :
0.0
Molar Refractivity :
56.51
TPSA :
13.59 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-8.5 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
-0.73
Log Po/w (WLOGP) :
7.79
Log Po/w (MLOGP) :
-0.55
Log Po/w (SILICOS-IT) :
-1.23
Consensus Log Po/w :
1.06
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-0.82
Solubility :
41.4 mg/ml ; 0.151 mol/l
Class :
Very soluble
Log S (Ali) :
0.92
Solubility :
2290.0 mg/ml ; 8.34 mol/l
Class :
Highly soluble
Log S (SILICOS-IT) :
-3.07
Solubility :
0.236 mg/ml ; 0.000859 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
1.83