Banner
targets (6)
for drugs
Identification
Name TRICLOSAN
Accession Number DB08604
Type small molecule
Groups experimental
Description Not Available
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 Not Available
CAS number Not Available
Weight Average: 289.542
Monoisotopic: 287.951162589
Chemical Formula C12H7Cl3O2
InChI Key InChIKey=XEFQLINVKFYRCS-UHFFFAOYSA-N
InChI
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
Plain Text
IUPAC Name
5-chloro-2-(2,4-dichlorophenoxy)phenol
SMILES
OC1=C(OC2=C(Cl)C=C(Cl)C=C2)C=CC(Cl)=C1
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 Not Available
Predicted Properties
Property Value Source
water solubility 6.05e-03 g/l ALOGPS
logP 5.53 ALOGPS
logP 4.98 ChemAxon
logS -4.7 ALOGPS
pKa (strongest acidic) 7.68 ChemAxon
pKa (strongest basic) -6.7 ChemAxon
physiological charge 0 ChemAxon
hydrogen acceptor count 1 ChemAxon
hydrogen donor count 1 ChemAxon
polar surface area 29.46 ChemAxon
rotatable bond count 2 ChemAxon
refractivity 68.69 ChemAxon
polarizability 26 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
PubChem Compound 5564 Link_out
PubChem Substance 99445075 Link_out
ChemSpider 5363 Link_out
ChEBI 164200 Link_out
ChEMBL 164200 Link_out
HET TCL Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries Not Available
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Enoyl-[acyl-carrier-protein] reductase [NADH]

Pharmacological action: unknown

Acyl-[acyl-carrier-protein] + NAD(+) = trans- 2,3-dehydroacyl-[acyl-carrier-protein] + NADH

Organism class: bacterial
UniProt ID: P0AEK4 Link_out
Gene: fabI
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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

2. 2,4-dienoyl-CoA reductase, mitochondrial

Pharmacological action: unknown

Auxiliary enzyme of beta-oxidation. It participates in the metabolism of unsaturated fatty enoyl-CoA esters having double bonds in both even- and odd-numbered positions. Catalyzes the NADP-dependent reduction of 2,4-dienoyl-CoA to yield trans-3- enoyl-CoA

Organism class: human
UniProt ID: Q16698 Link_out
Gene: DECR1
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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

3. Enoyl-[acyl-carrier-protein] reductase [NADH]

Pharmacological action: unknown

Involved in the resistance against the antituberculosis drugs isoniazid and ethionamide

Organism class: bacterial
UniProt ID: P0A5Y6 Link_out
Gene: inhA
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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

4. Enoyl-[acyl-carrier-protein] reductase [NADH]

Pharmacological action: unknown

Acyl-[acyl-carrier-protein] + NAD(+) = trans- 2,3-dehydroacyl-[acyl-carrier-protein] + NADH

Organism class: bacterial
UniProt ID: O24990 Link_out
Gene: fabI
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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

5. Enoyl-(Acyl-carrier-protein) reductase

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: B0Q840 Link_out
Gene: fabI Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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

6. Enoyl-[acyl-carrier-protein] reductase [NADH]

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: Q6GI75 Link_out
Gene: fabI Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

References:
  1. 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 September 15, 2010 15:33 / Updated on February 08, 2013 16:27