(2,6-Dimethylphenoxy)acetic acid
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- (2,6-Dimethylphenoxy)acetic acid
- DrugBank Accession Number
- DB07634
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 180.2005
Monoisotopic: 180.07864425 - Chemical Formula
- C10H12O3
- Synonyms
- (2,6-Xylyloxy) acetic acid
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available HIV-2 - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenoxyacetic acid derivatives
- Direct Parent
- Phenoxyacetic acid derivatives
- Alternative Parents
- m-Xylenes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkyl aryl ether / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether / Hydrocarbon derivative / M-xylene / Monocarboxylic acid or derivatives / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8RVEL9W5CF
- CAS number
- 13335-71-2
- InChI Key
- MLBCURLNKYKBEQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)
- IUPAC Name
- 2-(2,6-dimethylphenoxy)acetic acid
- SMILES
- CC1=CC=CC(C)=C1OCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 101369
- PubChem Substance
- 99444105
- ChemSpider
- 91599
- ZINC
- ZINC000000120508
- PDBe Ligand
- DBA
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 1.17 mg/mL ALOGPS logP 2.07 ALOGPS logP 2.32 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 4.04 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.69 m3·mol-1 Chemaxon Polarizability 18.84 Å3 Chemaxon Number of Rings 1 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 + 0.9785 Blood Brain Barrier + 0.7725 Caco-2 permeable + 0.7647 P-glycoprotein substrate Non-substrate 0.6339 P-glycoprotein inhibitor I Non-inhibitor 0.7631 P-glycoprotein inhibitor II Non-inhibitor 0.856 Renal organic cation transporter Non-inhibitor 0.8912 CYP450 2C9 substrate Non-substrate 0.8011 CYP450 2D6 substrate Non-substrate 0.8628 CYP450 3A4 substrate Non-substrate 0.5744 CYP450 1A2 substrate Non-inhibitor 0.8162 CYP450 2C9 inhibitor Non-inhibitor 0.9602 CYP450 2D6 inhibitor Non-inhibitor 0.9577 CYP450 2C19 inhibitor Non-inhibitor 0.9499 CYP450 3A4 inhibitor Non-inhibitor 0.951 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.87 Ames test Non AMES toxic 0.9204 Carcinogenicity Non-carcinogens 0.8433 Biodegradation Ready biodegradable 0.6791 Rat acute toxicity 1.9334 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9784 hERG inhibition (predictor II) Non-inhibitor 0.8499
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00xu-4900000000-30cbee1e194315329640 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9200000000-200b5336bbd8c5575e45 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0900000000-15a01bc467b7a7de54f7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9800000000-11a0a7e53d5da29aa33c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-4900000000-4b21ce08b9cd6ef3bb9a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-9100000000-7c1715e929df3dd78c74 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-3900000000-8a442bc2345c542c7332 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]- 144.7480608 predictedDarkChem Lite v0.1.0 [M-H]- 131.54277 predictedDeepCCS 1.0 (2019) [M+H]+ 144.3244608 predictedDarkChem Lite v0.1.0 [M+H]+ 135.37111 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.7129608 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.29454 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- HIV-2
- Pharmacological action
- Unknown
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- Gene Name
- gag-pol
- Uniprot ID
- P04584
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 164644.035 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 September 15, 2010 21:24 / Updated at June 12, 2020 16:52