General Information of the Compound
Compound ID
CP0967509
Compound Name
2,2,6,6-Tetramethylpiperidin-1-yloxyl-4-yl 2-acetoxybenzoate
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Structure
Formula
C18H24NO5
Molecular Weight
334.392
Canonical SMILES
CC(=O)Oc1ccccc1C(=O)OC1CC(C)(C)N([O])C(C)(C)C1
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InChI
InChI=1S/C18H24NO5/c1-12(20)23-15-9-7-6-8-14(15)16(21)24-13-10-17(2,3)19(22)18(4,5)11-13/h6-9,13H,10-11H2,1-5H3
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InChIKey
UVAYADXGIGIOCW-UHFFFAOYSA-N
Physicochemical Property
logP
3.1358
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
75.74
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 140597746
ChEMBL ID
CHEMBL4167076
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  2
1
Activity = 0.092706 nM
   TI
   LI
   LO
   TS
2
Activity = 0.260175 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 130000 nM
   TI
   LI
   LO
   TS