General Information of the Compound
Compound ID
CP0036389
Compound Name
2-(acetyloxy)benzoate
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Synonyms
2-Acetoxybenzoic acid
50-78-2
ACETYLSALICYLIC ACID
Acenterine
Aceticyl
Acetonyl
Acetophen
Acetosal
Acetosalin
Acetylin
Acetylsalicylate
Acidum acetylsalicylicum
Acylpyrin
Aspergum
Aspirdrops
Aspirin
Benaspir
Colfarit
Easprin
Ecolen
Ecotrin
Empirin
Endydol
Enterosarein
Globentyl
Micristin
O-Acetylsalicylic acid
Pharmacin
Polopiryna
Pravigard
Premaspin
Rheumintabletten
Rhodine
Salcetogen
Saletin
Salicylic acid acetate
Solprin acid
Temperal
o-Acetoxybenzoic acid
o-Carboxyphenyl acetate
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Structure
Formula
C9H8O4
Molecular Weight
180.159
Canonical SMILES
CC(=O)Oc1ccccc1C(O)=O
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InChI
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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InChIKey
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
CAS
50-78-2
11126-35-5
11126-37-7
2349-94-2
26914-13-6
98201-60-6
Physicochemical Property
logP
1.3101
Rotatable Bonds
2
Heavy Atom Count
13
Polar Areas
63.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 2244
SID: 24714725
ChEMBL ID
CHEMBL25
DrugBank ID
DB00945
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: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 461.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00901, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549
 Cell Line Info 
Homo sapiens (Human)  2
1
Activity = 0.416297 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Activity = 0.438499 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2400 nM
2 IC50 = 12360 nM
3 IC50 = 19800 nM
4 IC50 = 62500 nM
5 IC50 = 100000 nM
6 IC50 > 10000 nM
7 Ka = 454545.4545 nM
8 Ki = 52000 nM
Clinical Information about the Compound
Drug 1 ( Aspirin )
Drug Name Aspirin
Company Bayer Pharmaceuticals Corporation
Indication
Myocardial infarction
Approved
Pain
Approved
Cardiovascular disease
Phase 3
Target(s)
HMG-CoA reductase (HMGCR)
 Target Info 
Inhibitor
Drug 2 ( Aspirin )
Drug Name Aspirin
Indication
Coronavirus Disease 2019 (COVID-19)
Phase 2/3