6-Hexadecynoic acid

ID: ALA1269413

Chembl Id: CHEMBL1269413

Cas Number: 676-25-5

PubChem CID: 49770727

Max Phase: Preclinical

Molecular Formula: C16H28O2

Molecular Weight: 252.40

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 6-Hexadecynoic Acid | 6-Hexadecynoic acid|hexadec-6-ynoic acid|676-25-5|SCHEMBL2675823|CHEMBL1269413|DTXSID40678525

Canonical SMILES:  CCCCCCCCCC#CCCCCC(=O)O

Standard InChI:  InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-9,12-15H2,1H3,(H,17,18)

Standard InChI Key:  OMEMMZJIJNUXIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1269413

   6-Hexadecynoic acid

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: 252.40

Molecular Weight (Monoisotopic): 252.2089

AlogP: 4.78

#Rotatable Bonds: 11

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.56

CX Basic pKa:

CX LogP: 5.84

CX LogD: 3.08

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: 0.73

References

1. Tasdemir D, Sanabria D, Lauinger IL, Tarun A, Herman R, Perozzo R, Zloh M, Kappe SH, Brun R, Carballeira NM..  (2010)  2-Hexadecynoic acid inhibits plasmodial FAS-II enzymes and arrests erythrocytic and liver stage Plasmodium infections.,  18  (21): [PMID:20855214] [10.1016/j.bmc.2010.08.055]

2. Li XC, Jacob MR, Khan SI, Ashfaq MK, Babu KS, Agarwal AK, Elsohly HN, Manly SP, Clark AM..  (2008)  Potent in vitro antifungal activities of naturally occurring acetylenic acids.,  52  (7): [PMID:18458131] [10.1128/aac.01297-07]

Source

Source(1):

• Scientific Literature