Alternatived Products of [ 131819-23-3 ]
Product Details of [ 131819-23-3 ]
CAS No. : 131819-23-3
MDL No. : MFCD09838998
Formula :
C21 H29 F3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : FEWMLRARKGRCCE-UHFFFAOYSA-N
M.W :
338.45
Pubchem ID : 11772113
Synonyms :
Calculated chemistry of [ 131819-23-3 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.71
Num. rotatable bonds :
4
Num. H-bond acceptors :
3.0
Num. H-bond donors :
0.0
Molar Refractivity :
94.35
TPSA :
0.0 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-2.29 cm/s
Lipophilicity
Log Po/w (iLOGP) :
4.45
Log Po/w (XLOGP3) :
8.55
Log Po/w (WLOGP) :
8.24
Log Po/w (MLOGP) :
7.08
Log Po/w (SILICOS-IT) :
6.96
Consensus Log Po/w :
7.06
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
0.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-7.25
Solubility :
0.0000192 mg/ml ; 0.0000000568 mol/l
Class :
Poorly soluble
Log S (Ali) :
-8.42
Solubility :
0.00000128 mg/ml ; 0.0000000038 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-6.81
Solubility :
0.0000522 mg/ml ; 0.000000154 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.87
Safety of [ 131819-23-3 ]