Identification
- Generic Name
- (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
- DrugBank Accession Number
- DB07842
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid (DB07842)
- Weight
- Average: 270.323
Monoisotopic: 270.125594442 - Chemical Formula
- C17H18O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor gamma 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. 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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenoxyacetic acid derivatives
- Direct Parent
- Phenoxyacetic acid derivatives
- Alternative Parents
- Phenylpropanoic acids / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 3-phenylpropanoic-acid / Alkyl aryl ether / Aromatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Ether / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CJMVTSLLWMPEKQ-INIZCTEOSA-N
- InChI
- InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
- IUPAC Name
- (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
- SMILES
- [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(CC)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11149906
- PubChem Substance
- 99444313
- ChemSpider
- 9325014
- BindingDB
- 50171895
- ChEMBL
- CHEMBL191060
- ZINC
- ZINC000013671697
- PDBe Ligand
- GRR
- PDB Entries
- 3cds
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 0.0133 mg/mL ALOGPS logP 3.87 ALOGPS logP 4.48 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 4.06 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 6 Chemaxon Refractivity 77.36 m3·mol-1 Chemaxon Polarizability 29.37 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 + 0.9968 Blood Brain Barrier + 0.7926 Caco-2 permeable + 0.7169 P-glycoprotein substrate Non-substrate 0.5836 P-glycoprotein inhibitor I Non-inhibitor 0.5875 P-glycoprotein inhibitor II Non-inhibitor 0.8813 Renal organic cation transporter Non-inhibitor 0.8774 CYP450 2C9 substrate Non-substrate 0.7571 CYP450 2D6 substrate Non-substrate 0.9201 CYP450 3A4 substrate Non-substrate 0.6501 CYP450 1A2 substrate Non-inhibitor 0.6073 CYP450 2C9 inhibitor Non-inhibitor 0.6916 CYP450 2D6 inhibitor Non-inhibitor 0.9673 CYP450 2C19 inhibitor Non-inhibitor 0.6366 CYP450 3A4 inhibitor Non-inhibitor 0.9562 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7393 Ames test Non AMES toxic 0.9176 Carcinogenicity Non-carcinogens 0.8183 Biodegradation Not ready biodegradable 0.5491 Rat acute toxicity 1.7751 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9676 hERG inhibition (predictor II) Non-inhibitor 0.8849
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-8910000000-c9fddf4469808cb9774f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0930000000-7c901ba92f675e377216 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00xr-1910000000-c841cf88ef0b850bbdff Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fka-5900000000-4d75a053323608ac2679 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0g4i-1900000000-05335302e05c6583a55c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-7900000000-d6fa969e6b2a55e88556 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k96-9810000000-ca3e8b843dbeb098a5fc Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.1232 predictedDeepCCS 1.0 (2019) [M+H]+ 160.48119 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.57434 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
- Gene Name
- PPARG
- Uniprot ID
- P37231
- Uniprot Name
- Peroxisome proliferator-activated receptor gamma
- Molecular Weight
- 57619.58 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 September 15, 2010 21:26 / Updated at June 12, 2020 16:52