Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid
- DrugBank Accession Number
- DB08078
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for {4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid (DB08078)
- Weight
- Average: 402.4376
Monoisotopic: 402.167853186 - Chemical Formula
- C22H26O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism APeroxisome proliferator-activated receptor delta agonistHumans - 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. View sample adverse effects data in our new Data Library!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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Phenoxyacetic acid derivatives / Phenylpropanes / Acetophenones / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Aryl alkyl ketones / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / Vinylogous acids show 4 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / Acetophenone / Alkyl aryl ether / Alkyl-phenylketone / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Carboxylic acid / Carboxylic acid derivative show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7RV682Z3FQ
- CAS number
- Not Available
- InChI Key
- HBBVCKCCQCQCTJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
- IUPAC Name
- 2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid
- SMILES
- CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6603901
- PubChem Substance
- 99444549
- ChemSpider
- 5036209
- BindingDB
- 50085041
- ChEBI
- 94812
- ChEMBL
- CHEMBL153057
- ZINC
- ZINC000002541693
- Guide to Pharmacology
- GtP Drug Page
- PDBe Ligand
- L41
- PDB Entries
- 3d5f
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 0.00786 mg/mL ALOGPS logP 3.88 ALOGPS logP 4.15 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.28 Chemaxon pKa (Strongest Basic) -4.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.29 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 107.11 m3·mol-1 Chemaxon Polarizability 42.84 Å3 Chemaxon Number of Rings 2 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 + 0.9374 Blood Brain Barrier - 0.5825 Caco-2 permeable - 0.5947 P-glycoprotein substrate Substrate 0.683 P-glycoprotein inhibitor I Non-inhibitor 0.5588 P-glycoprotein inhibitor II Inhibitor 0.6059 Renal organic cation transporter Non-inhibitor 0.8353 CYP450 2C9 substrate Non-substrate 0.8295 CYP450 2D6 substrate Non-substrate 0.8429 CYP450 3A4 substrate Substrate 0.5243 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.5426 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.831 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9053 Ames test Non AMES toxic 0.8839 Carcinogenicity Non-carcinogens 0.9014 Biodegradation Not ready biodegradable 0.6516 Rat acute toxicity 2.2679 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9475 hERG inhibition (predictor II) Non-inhibitor 0.6338
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.2267214 predictedDarkChem Lite v0.1.0 [M-H]- 215.5114214 predictedDarkChem Lite v0.1.0 [M-H]- 189.318 predictedDeepCCS 1.0 (2019) [M+H]+ 214.7336214 predictedDarkChem Lite v0.1.0 [M+H]+ 214.7745214 predictedDarkChem Lite v0.1.0 [M+H]+ 191.67598 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.8050368 predictedDarkChem Lite v0.1.0 [M+Na]+ 215.3039214 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.86095 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Agonist
- General Function
- Ligand-activated transcription factor key mediator of energy metabolism in adipose tissues (PubMed:35675826). Receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Has a preference for poly-unsaturated fatty acids, such as gamma-linoleic acid and eicosapentanoic acid. Once activated by a ligand, the receptor binds to promoter elements of target genes. Regulates the peroxisomal beta-oxidation pathway of fatty acids. Functions as transcription activator for the acyl-CoA oxidase gene. Decreases expression of NPC1L1 once activated by a ligand
- Specific Function
- DNA binding
- Gene Name
- PPARD
- Uniprot ID
- Q03181
- Uniprot Name
- Peroxisome proliferator-activated receptor delta
- Molecular Weight
- 49902.99 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:28 / Updated at August 26, 2024 19:21