NAV

(2,6-Dimethylphenoxy)acetic acid

Identification

Generic Name
(2,6-Dimethylphenoxy)acetic acid
DrugBank Accession Number
DB07634
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 180.2005
Monoisotopic: 180.07864425
Chemical Formula
C10H12O3
Synonyms
  • (2,6-Xylyloxy) acetic acid
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-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
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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
PubChem Compound
101369
PubChem Substance
99444105
ChemSpider
91599
ZINC
ZINC000000120508
PDBe Ligand
DBA

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.17 mg/mLALOGPS
logP2.07ALOGPS
logP2.32Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.04Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.53 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity48.69 m3·mol-1Chemaxon
Polarizability18.84 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9785
Blood Brain Barrier+0.7725
Caco-2 permeable+0.7647
P-glycoprotein substrateNon-substrate0.6339
P-glycoprotein inhibitor INon-inhibitor0.7631
P-glycoprotein inhibitor IINon-inhibitor0.856
Renal organic cation transporterNon-inhibitor0.8912
CYP450 2C9 substrateNon-substrate0.8011
CYP450 2D6 substrateNon-substrate0.8628
CYP450 3A4 substrateNon-substrate0.5744
CYP450 1A2 substrateNon-inhibitor0.8162
CYP450 2C9 inhibitorNon-inhibitor0.9602
CYP450 2D6 inhibitorNon-inhibitor0.9577
CYP450 2C19 inhibitorNon-inhibitor0.9499
CYP450 3A4 inhibitorNon-inhibitor0.951
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.87
Ames testNon AMES toxic0.9204
CarcinogenicityNon-carcinogens0.8433
BiodegradationReady biodegradable0.6791
Rat acute toxicity1.9334 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9784
hERG inhibition (predictor II)Non-inhibitor0.8499
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00xu-4900000000-30cbee1e194315329640
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9200000000-200b5336bbd8c5575e45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-15a01bc467b7a7de54f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9800000000-11a0a7e53d5da29aa33c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-4b21ce08b9cd6ef3bb9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-9100000000-7c1715e929df3dd78c74
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-3900000000-8a442bc2345c542c7332
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-144.7480608
predicted
DarkChem Lite v0.1.0
[M-H]-131.54277
predicted
DeepCCS 1.0 (2019)
[M+H]+144.3244608
predicted
DarkChem Lite v0.1.0
[M+H]+135.37111
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.7129608
predicted
DarkChem Lite v0.1.0
[M+Na]+144.29454
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
HIV-2
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04584
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
164644.035 Da
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. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52