Alternatived Products of [ 915759-45-4 ]
Product Details of [ 915759-45-4 ]
CAS No. : 915759-45-4
MDL No. : MFCD18206894
Formula :
C18 H19 F3 N2 O4 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ITBGJNVZJBVPLJ-UHFFFAOYSA-N
M.W :
448.48
Pubchem ID : 16727102
Synonyms :
Chemical Name : 5-(Phenylsulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
Calculated chemistry of [ 915759-45-4 ]
Physicochemical Properties
Num. heavy atoms :
29
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.33
Num. rotatable bonds :
6
Num. H-bond acceptors :
9.0
Num. H-bond donors :
2.0
Molar Refractivity :
103.11
TPSA :
109.1 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-7.13 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.05
Log Po/w (XLOGP3) :
2.69
Log Po/w (WLOGP) :
5.5
Log Po/w (MLOGP) :
2.37
Log Po/w (SILICOS-IT) :
2.14
Consensus Log Po/w :
2.95
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.23
Solubility :
0.0267 mg/ml ; 0.0000595 mol/l
Class :
Moderately soluble
Log S (Ali) :
-4.63
Solubility :
0.0104 mg/ml ; 0.0000232 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-6.79
Solubility :
0.0000729 mg/ml ; 0.000000163 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
3.18
Safety of [ 915759-45-4 ]
Application In Synthesis of [ 915759-45-4 ]
* 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 [ 915759-45-4 ]