(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid

Identification

Name
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
Accession Number
DB02773  (EXPT00156)
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: 228.672
Monoisotopic: 228.055321989
Chemical Formula
C11H13ClO3
InChI Key
QEJHPAGTOOIBFT-UHFFFAOYSA-N
InChI
InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
IUPAC Name
2-(3-chloro-4-propoxyphenyl)acetic acid
SMILES
CCCOC1=CC=C(CC(O)=O)C=C1Cl

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProstaglandin G/H synthase 1Not AvailableHuman
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
2084
PubChem Substance
46504580
ChemSpider
2000
HET
34C
PDB Entries
1ht8

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 Solubility0.227 mg/mLALOGPS
logP3.21ALOGPS
logP2.94ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.69ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.91 m3·mol-1ChemAxon
Polarizability23.12 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9966
Blood Brain Barrier+0.8049
Caco-2 permeable+0.7646
P-glycoprotein substrateNon-substrate0.5823
P-glycoprotein inhibitor INon-inhibitor0.8745
P-glycoprotein inhibitor IINon-inhibitor0.9708
Renal organic cation transporterNon-inhibitor0.8826
CYP450 2C9 substrateNon-substrate0.7708
CYP450 2D6 substrateNon-substrate0.8628
CYP450 3A4 substrateNon-substrate0.54
CYP450 1A2 substrateNon-inhibitor0.5912
CYP450 2C9 inhibitorNon-inhibitor0.6955
CYP450 2D6 inhibitorNon-inhibitor0.9157
CYP450 2C19 inhibitorNon-inhibitor0.8174
CYP450 3A4 inhibitorNon-inhibitor0.9629
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8569
Ames testNon AMES toxic0.9618
CarcinogenicityNon-carcinogens0.8145
BiodegradationReady biodegradable0.5124
Rat acute toxicity2.8101 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8738
hERG inhibition (predictor II)Non-inhibitor0.8768
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Monocarboxylic acids and derivatives / Carboxylic acids / Organochlorides / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Phenoxy compound / Phenol ether / Alkyl aryl ether / Chlorobenzene / Halobenzene / Aryl chloride / Monocyclic benzene moiety / Aryl halide / Monocarboxylic acid or derivatives / Ether
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Prostaglandin-endoperoxide synthase activity
Specific Function
Converts arachidonate to prostaglandin H2 (PGH2), a committed step in prostanoid synthesis. Involved in the constitutive production of prostanoids in particular in the stomach and platelets. In gas...
Gene Name
PTGS1
Uniprot ID
P23219
Uniprot Name
Prostaglandin G/H synthase 1
Molecular Weight
68685.82 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 July 02, 2018 17:52