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targets (3) enzymes (1)
for drugs
Identification
Name Butanoic Acid
Accession Number DB03568 (EXPT00774)
Type small molecule
Groups experimental
Description

A four carbon acid, CH3CH2CH2COOH, with an unpleasant odor that occurs in butter and animal fat as the glycerol ester. [PubChem]
Structure Thumb
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
  • Histamine Antagonists
CAS number 107-92-6
Weight Average: 88.1051
Monoisotopic: 88.0524295
Chemical Formula C4H8O2
InChI Key InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Plain Text
IUPAC Name
butanoic acid
SMILES
CCCC(O)=O
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 -5.7 °C PhysProp
boiling point 163.7 °C PhysProp
water solubility 6E+004 mg/L (at 25 °C) HEMPHILL,L & SWANSON,WS (1964)
logP 0.79 HANSCH,C ET AL. (1995)
logS -0.19 ADME Research, USCD
pKa 4.82 (at 25 °C) RIDDICK,JA ET AL. (1986)
Predicted Properties
Property Value Source
water solubility 2.39e+02 g/l ALOGPS
logP 0.78 ALOGPS
logP 0.92 ChemAxon
logS 0.43 ALOGPS
pKa (strongest acidic) 4.91 ChemAxon
physiological charge -1 ChemAxon
hydrogen acceptor count 2 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 37.3 ChemAxon
rotatable bond count 2 ChemAxon
refractivity 21.87 ChemAxon
polarizability 9.22 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C00246 Link_out
PubChem Compound 264 Link_out
PubChem Substance 46505927 Link_out
BindingDB 26109 Link_out
ChEBI 30772 Link_out
ChEMBL 30772 Link_out
IUPHAR 1059 Link_out
Guide to Pharmacology 1059 Link_out
HET BUA Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Cholinesterase

Pharmacological action: unknown

An acylcholine + H(2)O = choline + a carboxylate

Organism class: human
UniProt ID: P06276 Link_out
Gene: BCHE Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

2. 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: P96965 Link_out
Gene: cumD
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

3. (S)-2-haloacid dehalogenase

Pharmacological action: unknown

Catalyzes the hydrolytic dehalogenation of small (S)-2- haloalkanoic acids to yield the corresponding (R)-2- hydroxyalkanoic acids. Acts on acids of short chain lengths, C(2) to C(4), with inversion of configuration at C-2

Organism class: bacterial
UniProt ID: Q53464 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA

References:
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. 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
Enzymes

1. Cholinesterase

An acylcholine + H(2)O = choline + a carboxylate

UniProt ID: P06276 Link_out
Gene: BCHE Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out
Comments
Drug created on June 13, 2005 07:24 / Updated on February 08, 2013 16:22