DrugBank: N-Octane (DB02440)

targets (3)

Identification

Name

N-Octane

Accession Number

DB02440 (EXPT02416)

Type

small molecule

Groups

experimental

Description

Not Available

Structure

Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure

Synonyms

Not Available

Salts

Not Available

Brand names

Not Available

Brand mixtures

Not Available

Categories

Not Available

CAS number

111-65-9

Weight

Average: 114.2285
Monoisotopic: 114.140850576

Chemical Formula

C₈H₁₈

InChI Key

InChIKey=TVMXDCGIABBOFY-UHFFFAOYSA-N

InChI

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

Plain Text

IUPAC Name

octane

SMILES

CCCCCCCC

Plain Text

Mass Spec

Not Available

Taxonomy

Kingdom

Not Available

Classes

Not Available

Substructures

Not Available

Pharmacology

Indication

Not Available

Pharmacodynamics

Not Available

Mechanism of action

Not Available

Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism

Not Available

Route of elimination

Not Available

Half life

Not Available

Clearance

Not Available

Toxicity

Not Available

Affected organisms

Not Available

Pathways

Not Available

Pharmacoeconomics

Manufacturers

Not Available

Packagers

Not Available

Dosage forms

Not Available

Prices

Not Available

Patents

Not Available

Properties

State

solid

Experimental Properties

Property	Value	Source
melting point	-56.8 °C	PhysProp
boiling point	125.6 °C	PhysProp
water solubility	0.66 mg/L (at 25 °C)	YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP	5.18	MILLER,MM ET AL. (1985)
logS	-5.24	ADME Research, USCD

Predicted Properties

Property	Value	Source
water solubility	3.37e-03 g/l	ALOGPS
logP	4.73	ALOGPS
logP	4.02	ChemAxon
logS	-4.5	ALOGPS
physiological charge	0	ChemAxon
hydrogen acceptor count	0	ChemAxon
hydrogen donor count	0	ChemAxon
polar surface area	0	ChemAxon
rotatable bond count	5	ChemAxon
refractivity	38.61	ChemAxon
polarizability	16.42	ChemAxon

References

Synthesis Reference

Not Available

General Reference

Not Available

External Links

Resource	Link
KEGG Compound	C01387
PubChem Compound	356
PubChem Substance	46508950
ChemSpider	349
ChEBI	17590
ChEMBL	17590
HET	OCT

ATC Codes

Not Available

AHFS Codes

Not Available

PDB Entries

1KPL

FDA label

Not Available

MSDS

Not Available

Interactions

Drug Interactions

Not Available

Food Interactions

Not Available

Targets
1. H(+)/Cl(-) exchange transporter clcA Pharmacological action: unknown Probably acts as an electrical shunt for an outwardly- directed proton pump that is linked to amino acid decarboxylation, as part of the extreme acid resistance (XAR) response Organism class: bacterial UniProt ID: Q8ZRP8 Gene: clcA Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed 2. Glycolipid transfer protein Pharmacological action: unknown Accelerates the intermembrane transfer of various glycolipids. Catalyzes the transfer of various glycosphingolipids and glyceroglycolipids between membranes but does not catalyze the transfer of phospholipids. It is possible that it is involved in the intracellular translocation of glucosylceramides Organism class: human UniProt ID: Q9NZD2 Gene: GLTP Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed 3. cAMP-dependent protein kinase catalytic subunit alpha Pharmacological action: unknown Phosphorylates a large number of substrates in the cytoplasm and the nucleus Organism class: human UniProt ID: P17612 Gene: PRKACA Protein Sequence: FASTA Gene Sequence: FASTA SNPs: SNPJam Report References: Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Targets

1. H(+)/Cl(-) exchange transporter clcA

Pharmacological action: unknown

Probably acts as an electrical shunt for an outwardly- directed proton pump that is linked to amino acid decarboxylation, as part of the extreme acid resistance (XAR) response

Organism class: bacterial
UniProt ID: Q8ZRP8 Link_out

Gene: clcA
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Glycolipid transfer protein

Pharmacological action: unknown

Accelerates the intermembrane transfer of various glycolipids. Catalyzes the transfer of various glycosphingolipids and glyceroglycolipids between membranes but does not catalyze the transfer of phospholipids. It is possible that it is involved in the intracellular translocation of glucosylceramides

Organism class: human
UniProt ID: Q9NZD2 Link_out

Gene: GLTP Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

3. cAMP-dependent protein kinase catalytic subunit alpha

Pharmacological action: unknown

Phosphorylates a large number of substrates in the cytoplasm and the nucleus

Organism class: human
UniProt ID: P17612 Link_out

Gene: PRKACA Link_out

Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments

Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:21