General Information of the Compound
Compound ID
CP0123421
Compound Name
CHEBI:30813
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Synonyms
1-Nonanecarboxylic acid
334-48-5
4G9EDB6V73
AI3-04453
BRN 1754556
C10 fatty acid
C10:0
CAPRIC ACID
CCRIS 4610
CHEBI:30813
Caprinic acid
Caprynic acid
Decanoic Acid
Decanoic acid
Decanoic acid (natural)
Decoic acid
Decylic acid
EINECS 206-376-4
EPA Pesticide Chemical Code 128955
Econosan Acid Sanitizer
Emery 659
FEMA No. 2364
Fatty acid(C10)
HSDB 2751
Hexacid 1095
NSC 5025
Neo-fat 10
UNII-4G9EDB6V73
Versatic 10
Versatic 10 acid
decanoate
n-Capric acid
n-Decanoic acid
n-Decoic acid
n-Decylic acid
tert-DECANOIC ACID
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Structure
Formula
C10H20O2
Molecular Weight
172.268
Canonical SMILES
CCCCCCCCCC(O)=O
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InChI
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
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InChIKey
GHVNFZFCNZKVNT-UHFFFAOYSA-N
CAS
334-48-5
52627-73-3
Physicochemical Property
logP
3.2117
Rotatable Bonds
8
Heavy Atom Count
12
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
12

"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: 2969
SID: 15171203
ChEMBL ID
CHEMBL107498
DrugBank ID
DB03600
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: PT04383, G-protein coupled receptor 84
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  7
1
EC50 = 4500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 4600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
EC50 = 6080 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
EC50 = 7420 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
EC50 = 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
EC50 = 48000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
Ki = 1780 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000460 Flp-In-T-REx-293
 Cell Line Info 
Homo sapiens (Human)  2
1
EC50 = 20000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 25000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
EC50 = 48000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 10000 nM
Protein ID: PT00910, Peroxisome proliferator-activated receptor alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 31000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30000 nM
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 54000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 30000 nM
2 Ki = 22000 nM
Clinical Information about the Compound
Drug 1 ( Decanoic Acid )
Drug Name Decanoic Acid
Target(s)
Mycobacterium 3-oxoacyl-[acyl-carrier-protein] synthase 1 (MycB kasA)
 Target Info 
Inhibitor