Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid
- DrugBank Accession Number
- DB03781
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid (DB03781)
- Weight
- Average: 327.159
Monoisotopic: 326.011264286 - Chemical Formula
- C15H12Cl2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UAcetyl-CoA carboxylase 2 Not Available Humans - 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
- Adverse Effects
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Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as aryloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- 2-phenoxypropionic acids
- Direct Parent
- Aryloxyphenoxypropionic acids
- Alternative Parents
- Diphenylethers / Phenoxyacetic acid derivatives / Diarylethers / Phenoxy compounds / Phenol ethers / Dichlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Monocarboxylic acids and derivatives / Carboxylic acids show 4 more
- Substituents
- 1,3-dichlorobenzene / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Aryloxyphenoxypropionic acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene show 14 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- AAN3U3U7X5
- CAS number
- Not Available
- InChI Key
- OOLBCHYXZDXLDS-SECBINFHSA-N
- InChI
- InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1
- IUPAC Name
- (2R)-2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
- SMILES
- [H][C@](C)(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1uyr
Clinical Trials
- Clinical Trials
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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 0.00556 mg/mL ALOGPS logP 4.83 ALOGPS logP 4.57 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 2.92 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 78.95 m3·mol-1 Chemaxon Polarizability 30.57 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9807 Blood Brain Barrier + 0.9127 Caco-2 permeable + 0.7154 P-glycoprotein substrate Non-substrate 0.64 P-glycoprotein inhibitor I Non-inhibitor 0.8791 P-glycoprotein inhibitor II Non-inhibitor 0.9235 Renal organic cation transporter Non-inhibitor 0.8833 CYP450 2C9 substrate Non-substrate 0.7004 CYP450 2D6 substrate Non-substrate 0.9167 CYP450 3A4 substrate Non-substrate 0.5699 CYP450 1A2 substrate Inhibitor 0.6464 CYP450 2C9 inhibitor Inhibitor 0.5463 CYP450 2D6 inhibitor Non-inhibitor 0.9346 CYP450 2C19 inhibitor Non-inhibitor 0.6278 CYP450 3A4 inhibitor Non-inhibitor 0.8833 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6473 Ames test Non AMES toxic 0.9598 Carcinogenicity Non-carcinogens 0.8248 Biodegradation Not ready biodegradable 0.9006 Rat acute toxicity 2.7320 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9703 hERG inhibition (predictor II) Non-inhibitor 0.9155
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0r00-1980000000-43c6948fad5fcf37a167 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0059-0097000000-e51a70199c81c758dc89 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0090000000-73f1f5b73d9b78fcddec Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9004000000-d77242da6c72e3315de4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxs-0290000000-f20a85d5f14fc80f8404 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00e9-9000000000-80715193ebdb64936a21 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-ca4625a5717336bdfb4c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.79654 predictedDeepCCS 1.0 (2019) [M+H]+ 165.15454 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.44307 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Mitochondrial enzyme that catalyzes the carboxylation of acetyl-CoA to malonyl-CoA and plays a central role in fatty acid metabolism (PubMed:16854592, PubMed:19236960, PubMed:19900410, PubMed:20457939, PubMed:20952656, PubMed:26976583). Catalyzes a 2 steps reaction starting with the ATP-dependent carboxylation of the biotin carried by the biotin carboxyl carrier (BCC) domain followed by the transfer of the carboxyl group from carboxylated biotin to acetyl-CoA (PubMed:19236960, PubMed:20457939, PubMed:20952656, PubMed:26976583). Through the production of malonyl-CoA that allosterically inhibits carnitine palmitoyltransferase 1 at the mitochondria, negatively regulates fatty acid oxidation (By similarity). Together with its cytosolic isozyme ACACA, which is involved in de novo fatty acid biosynthesis, promotes lipid storage (By similarity)
- Specific Function
- Acetyl-coa carboxylase activity
- Gene Name
- ACACB
- Uniprot ID
- O00763
- Uniprot Name
- Acetyl-CoA carboxylase 2
- Molecular Weight
- 276538.575 Da
References
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52