Alternatived Products of [ 137529-40-9 ]
Product Details of [ 137529-40-9 ]
CAS No. : 137529-40-9
MDL No. : MFCD12911826
Formula :
C26 H31 F3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZLIZIVXWHBEWMW-UHFFFAOYSA-N
M.W : 400.52 g/mol
Pubchem ID : 19702567
Synonyms :
Calculated chemistry of [ 137529-40-9 ]
Physicochemical Properties
Num. heavy atoms :
29
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.54
Num. rotatable bonds :
4
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
114.98
TPSA :
0.0 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) :
-1.91 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.88
Log Po/w (XLOGP3) :
9.63
Log Po/w (WLOGP) :
9.52
Log Po/w (MLOGP) :
7.85
Log Po/w (SILICOS-IT) :
8.16
Consensus Log Po/w :
8.01
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-8.43
Solubility :
0.00000148 mg/ml ; 0.0000000037 mol/l
Class :
Poorly soluble
Log S (Ali) :
-9.54
Solubility :
0.000000114 mg/ml ; 0.0000000003 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-8.88
Solubility :
0.000000532 mg/ml ; 0.0000000013 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.18
Safety of [ 137529-40-9 ]