(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
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Identification
- Generic Name
- (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
- DrugBank Accession Number
- DB08760
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 276.715
Monoisotopic: 276.055321989 - Chemical Formula
- C15H13ClO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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 / Chlorobenzenes / Alkyl aryl ethers / Aryl chlorides / Monocarboxylic acids and derivatives / Carboxylic acids / Organochlorides / Organic oxides show 2 more
- Substituents
- 3-phenylpropanoic-acid / Alkyl aryl ether / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Ether show 11 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CPBLTMSKPQDJPW-AWEZNQCLSA-N
- InChI
- InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1
- IUPAC Name
- (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
- SMILES
- [H][C@@](CC1=CC=CC=C1)(OC1=CC=C(Cl)C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11460087
- PubChem Substance
- 99445231
- ChemSpider
- 9634928
- BindingDB
- 50171897
- ChEMBL
- CHEMBL364748
- ZINC
- ZINC000013671687
- PDBe Ligand
- YRG
- PDB Entries
- 3cdp
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 0.0299 mg/mL ALOGPS logP 3.75 ALOGPS logP 4.12 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.66 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 72.52 m3·mol-1 Chemaxon Polarizability 27.69 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 + 0.9873 Blood Brain Barrier + 0.9326 Caco-2 permeable + 0.6692 P-glycoprotein substrate Non-substrate 0.7156 P-glycoprotein inhibitor I Non-inhibitor 0.8214 P-glycoprotein inhibitor II Non-inhibitor 0.865 Renal organic cation transporter Non-inhibitor 0.8502 CYP450 2C9 substrate Non-substrate 0.7985 CYP450 2D6 substrate Non-substrate 0.9197 CYP450 3A4 substrate Non-substrate 0.626 CYP450 1A2 substrate Non-inhibitor 0.7762 CYP450 2C9 inhibitor Non-inhibitor 0.7622 CYP450 2D6 inhibitor Non-inhibitor 0.9326 CYP450 2C19 inhibitor Non-inhibitor 0.6357 CYP450 3A4 inhibitor Non-inhibitor 0.918 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7172 Ames test Non AMES toxic 0.9383 Carcinogenicity Non-carcinogens 0.8354 Biodegradation Not ready biodegradable 0.9147 Rat acute toxicity 2.4534 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9529 hERG inhibition (predictor II) Non-inhibitor 0.9003
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9610000000-20872354d3c5ca9241ef Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0960000000-effe581b6dc19cb513f2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0940000000-fb217718a592613fc945 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0910000000-57b17f07e69d8602d942 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-0900000000-f6a3554e1e907c2ec59d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-3910000000-c6b68e9bdf8ef84da92c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0059-9800000000-40084258b1de1e0107f2 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]- 156.51746 predictedDeepCCS 1.0 (2019) [M+H]+ 158.91301 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.94582 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 21:34 / Updated at June 12, 2020 16:52