Alternatived Products of [ 433337-23-6 ]
Product Details of [ 433337-23-6 ]
CAS No. : 433337-23-6
MDL No. : MFCD12022376
Formula :
C16 H27 F6 N3 O4 S2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : ZYVGZWFCGPUVSH-UHFFFAOYSA-N
M.W :
503.52
Pubchem ID : 12040509
Synonyms :
Calculated chemistry of [ 433337-23-6 ]
Physicochemical Properties
Num. heavy atoms :
31
Num. arom. heavy atoms :
5
Fraction Csp3 :
0.81
Num. rotatable bonds :
13
Num. H-bond acceptors :
11.0
Num. H-bond donors :
0.0
Molar Refractivity :
105.94
TPSA :
93.85 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.18 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
5.9
Log Po/w (WLOGP) :
9.2
Log Po/w (MLOGP) :
2.68
Log Po/w (SILICOS-IT) :
3.16
Consensus Log Po/w :
4.19
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.94
Solubility :
0.000578 mg/ml ; 0.00000115 mol/l
Class :
Moderately soluble
Log S (Ali) :
-7.64
Solubility :
0.0000114 mg/ml ; 0.0000000227 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-4.01
Solubility :
0.0489 mg/ml ; 0.0000971 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
3.0
Synthetic accessibility :
3.28
Safety of [ 433337-23-6 ]
Application In Synthesis of [ 433337-23-6 ]
* 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 [ 433337-23-6 ]
1
[ 616-47-7 ]
[ 112-29-8 ]
[ 90076-65-6 ]
[ 433337-23-6 ]
2
[ 433337-23-6 ]
[ 1048670-62-7 ]
C2 F6 NO4 S2 (1-) *C14 H25 (2) H2 N2 (1+)
[ No CAS ]
3
[ 90076-65-6 ]
[ 188589-32-4 ]
[ 433337-23-6 ]
Reference:
[1]Angewandte Chemie - International Edition,2012,vol. 51,p. 11483 - 11486
Angew. Chem.,2012,vol. 124,p. 11650 - 11654,5
[2]Tetrahedron,2010,vol. 66,p. 1352 - 1356
[3]ChemSusChem,2011,vol. 4,p. 1796 - 1804
4
[ 654077-64-2 ]
[ 91742-21-1 ]
[ 433337-23-6 ]
5
[ 112-29-8 ]
[ 433337-23-6 ]
6
[ 162301-46-4 ]
[ 433337-23-6 ]
[ 1389393-10-5 ]
7
[ 90076-65-6 ]
1-decyl-3-methylimidazol-3-ium chloride
[ No CAS ]
[ 433337-23-6 ]
8
[ 7585-39-9 ]
[ 433337-23-6 ]
2C42 H70 O35 *C2 F6 NO4 S2 (1-) *C14 H27 N2 (1+)
[ No CAS ]
9
[ 1002-69-3 ]
[ 433337-23-6 ]
10
1-decyl-3-methylimidazol-3-ium chloride
[ No CAS ]
[ 433337-23-6 ]