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

Identification

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Name
2-[4-(2,4-Dichlorophenoxy)Phenoxy]Propanoic Acid
Accession Number
DB03781  (EXPT01094)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 327.159
Monoisotopic: 326.011264286
Chemical Formula
C15H12Cl2O4
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
448978
PubChem Substance
46509141
ChemSpider
395626
HET
D1L
PDB Entries
1uyr

Clinical Trials

Clinical Trials
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
PropertyValueSource
Water Solubility0.00556 mg/mLALOGPS
logP4.83ALOGPS
logP4.57ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)2.92ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aryloxyphenoxypropionic acid / Diphenylether / Phenoxyacetate / Diaryl ether / Phenoxy compound / Phenol ether / 1,3-dichlorobenzene / Alkyl aryl ether / Chlorobenzene / Halobenzene
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:24