Identification
- Generic Name
- (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
- DrugBank Accession Number
- DB02773
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3-Chloro-4-Propoxy-Phenyl)-Acetic Acid (DB02773)
- Weight
- Average: 228.672
Monoisotopic: 228.055321989 - Chemical Formula
- C11H13ClO3
- Synonyms
- Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProstaglandin G/H synthase 1 Not Available Humans - 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.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 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
- Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Ether / Halobenzene
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2084
- PubChem Substance
- 46504580
- ChemSpider
- 2000
- ZINC
- ZINC000003871464
- PDBe Ligand
- 34C
- PDB Entries
- 1ht8
Clinical Trials
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 0.227 mg/mL ALOGPS logP 3.21 ALOGPS logP 2.94 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.69 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 5 Chemaxon Refractivity 57.91 m3·mol-1 Chemaxon Polarizability 23.12 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 + 0.9966 Blood Brain Barrier + 0.8049 Caco-2 permeable + 0.7646 P-glycoprotein substrate Non-substrate 0.5823 P-glycoprotein inhibitor I Non-inhibitor 0.8745 P-glycoprotein inhibitor II Non-inhibitor 0.9708 Renal organic cation transporter Non-inhibitor 0.8826 CYP450 2C9 substrate Non-substrate 0.7708 CYP450 2D6 substrate Non-substrate 0.8628 CYP450 3A4 substrate Non-substrate 0.54 CYP450 1A2 substrate Non-inhibitor 0.5912 CYP450 2C9 inhibitor Non-inhibitor 0.6955 CYP450 2D6 inhibitor Non-inhibitor 0.9157 CYP450 2C19 inhibitor Non-inhibitor 0.8174 CYP450 3A4 inhibitor Non-inhibitor 0.9629 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8569 Ames test Non AMES toxic 0.9618 Carcinogenicity Non-carcinogens 0.8145 Biodegradation Ready biodegradable 0.5124 Rat acute toxicity 2.8101 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8738 hERG inhibition (predictor II) Non-inhibitor 0.8768
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- 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
- 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