NAV

2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid

Identification

Generic Name
2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid
DrugBank Accession Number
DB03781
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 327.159
Monoisotopic: 326.011264286
Chemical Formula
C15H12Cl2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAcetyl-CoA carboxylase 2Not AvailableHumans
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 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
PubChem Compound
448978
PubChem Substance
46509141
ChemSpider
395626
ChEBI
145403
ZINC
ZINC000005211621
PDBe Ligand
D1L
PDB Entries
1uyr

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 Solubility0.00556 mg/mLALOGPS
logP4.83ALOGPS
logP4.57Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)2.92Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.76 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity78.95 m3·mol-1Chemaxon
Polarizability30.57 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9807
Blood Brain Barrier+0.9127
Caco-2 permeable+0.7154
P-glycoprotein substrateNon-substrate0.64
P-glycoprotein inhibitor INon-inhibitor0.8791
P-glycoprotein inhibitor IINon-inhibitor0.9235
Renal organic cation transporterNon-inhibitor0.8833
CYP450 2C9 substrateNon-substrate0.7004
CYP450 2D6 substrateNon-substrate0.9167
CYP450 3A4 substrateNon-substrate0.5699
CYP450 1A2 substrateInhibitor0.6464
CYP450 2C9 inhibitorInhibitor0.5463
CYP450 2D6 inhibitorNon-inhibitor0.9346
CYP450 2C19 inhibitorNon-inhibitor0.6278
CYP450 3A4 inhibitorNon-inhibitor0.8833
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6473
Ames testNon AMES toxic0.9598
CarcinogenicityNon-carcinogens0.8248
BiodegradationNot ready biodegradable0.9006
Rat acute toxicity2.7320 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9703
hERG inhibition (predictor II)Non-inhibitor0.9155
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-MSsplash10-0r00-1980000000-43c6948fad5fcf37a167
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0059-0097000000-e51a70199c81c758dc89
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0090000000-73f1f5b73d9b78fcddec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9004000000-d77242da6c72e3315de4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uxs-0290000000-f20a85d5f14fc80f8404
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00e9-9000000000-80715193ebdb64936a21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-ca4625a5717336bdfb4c
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]-162.79654
predicted
DeepCCS 1.0 (2019)
[M+H]+165.15454
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.44307
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetyl-CoA carboxylase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Catalyzes the ATP-dependent carboxylation of acetyl-CoA to malonyl-CoA. Carries out three functions: biotin carboxyl carrier protein, biotin carboxylase and carboxyltransferase. Involved in inhibit...
Gene Name
ACACB
Uniprot ID
O00763
Uniprot Name
Acetyl-CoA carboxylase 2
Molecular Weight
276538.575 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52