Hexanoic acid

ID: ALA14184

Chembl Id: CHEMBL14184

Cas Number: 142-62-1

PubChem CID: 8892

Product Number: W13808

Max Phase: Preclinical

Molecular Formula: C6H12O2

Molecular Weight: 116.16

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Caproic acid | HEXANOIC ACID|Caproic acid|142-62-1|n-Caproic acid|n-Hexanoic acid|Capronic acid|Butylacetic acid|Pentylformic acid|1-Hexanoic acid|Hexoic acid|n-Hexylic acid|n-Hexoic acid|Pentiformic acid|1-Pentanecarboxylic acid|Pentanecarboxylic acid|Hexacid 698|Hexylic acid|Kyselina kapronova|Hexanoic acid (natural)|FEMA No. 2559|Acid C6|NSC 8266|CCRIS 1347|HSDB 6813|EINECS 205-550-7|UNII-1F8SN134MX|BRN 0773837|1F8SN134MX|C6:0|DTXSID7021607|CHEBI:30776|AI3-07701|NSC8266|NSC-8266|MFCD00004421|Show More⌵

Canonical SMILES:  CCCCCC(=O)O

Standard InChI:  InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

Standard InChI Key:  FUZZWVXGSFPDMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA14184

   HEXANOATE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 116.16

Molecular Weight (Monoisotopic): 116.0837

AlogP: 1.65

#Rotatable Bonds: 4

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.09

CX Basic pKa: ┄

CX LogP: 1.81

CX LogD: -0.48

Aromatic Rings: ┄

Heavy Atoms: 8

QED Weighted: 0.57

Np Likeness Score: 0.73

References

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15. PubChem BioAssay data set, 

16. PubChem BioAssay data set, 

17. Meyer RB, Stone TE, Ullman B..  (1979)  2'-O-Acyl-6-thioinosine cyclic 3',5'-phosphates as prodrugs of thioinosinic acid.,  22  (7): [PMID:221658] [10.1021/jm00193a012]

18. Fujita T, Nishioka T, Nakajima M..  (1977)  Hydrogen-bonding parameter and its significance in quantitative structure--activity studies.,  20  (8): [PMID:894678] [10.1021/jm00218a017]

19. Loesche A, Wiemann J, Al Halabi Z, Karasch J, Sippl W, Csuk R..  (2018)  Unexpected AChE inhibitory activity of (2E)α,β-unsaturated fatty acids.,  28  (20): [PMID:30220607] [10.1016/j.bmcl.2018.09.013]

20. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I.  (2020)  Fragment Linking Strategies for Structure-Based Drug Design.,  63  (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays