General Information of the Compound
Compound ID
CP0123306
Compound Name
CHEBI:28837
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Synonyms
0ctanoic acid
1-heptanecarboxylic acid
1-octanoic acid
124-07-2
Acide octanoique
Acide octanoique [French]
Acido octanoico
Acido octanoico [Spanish]
Acidum octanocium
Acidum octanocium [Latin]
C-8 acid
Caprylic acid
Caprylic acid (natural)
Caprylsaeure
Enantic acid
Fatty acids, C6-10
Hexacid 898
Kaprylsaeure
Kyselina kaprylova
Kyselina kaprylova [C
NSC 5024
Octansaeure
Octic acid
Octylic acid
caprylic acid
capryloate
n-Octoic acid
n-caprylic acid
n-octanoic acid
n-octylic acid
neo-fat 8
octanoic acid
octoic acid
octylate
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Structure
Formula
C8H16O2
Molecular Weight
144.214
Canonical SMILES
CCCCCCCC(O)=O
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InChI
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
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InChIKey
WWZKQHOCKIZLMA-UHFFFAOYSA-N
CAS
68937-74-6
18312-04-4
124-07-2
Physicochemical Property
logP
2.4315
Rotatable Bonds
6
Heavy Atom Count
10
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
10

"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: 379
SID: 14747813
ChEMBL ID
CHEMBL324846
DrugBank ID
DB04519
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)  2
1
EC50 > 100000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 19600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 231.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02209, Organic anion transporter 3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000090 Schneider 2
 Cell Line Info 
Drosophila melanogaster (Fruit fly)  1
1
Ki = 8600 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04064, Solute carrier family 22 member 6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000090 Schneider 2
 Cell Line Info 
Drosophila melanogaster (Fruit fly)  1
1
Ki = 5410 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Caprylic acid )
Drug Name Caprylic acid
Target(s)
Mycobacterium 3-oxoacyl-[acyl-carrier-protein] synthase 1 (MycB kasA)
 Target Info 
Inhibitor