Identification
- Generic Name
- (+)-2-(4-biphenyl)propionic acid
- DrugBank Accession Number
- DB02047
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (+)-2-(4-biphenyl)propionic acid (DB02047)
- Weight
- Average: 226.2705
Monoisotopic: 226.099379692 - Chemical Formula
- C15H14O2
- Synonyms
- (2S)-2-(4-Biphenylyl)propanoic acid
- 2-(1,1'-biphenyl-4-yl)propanoic acid
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Phenylpropanoic acids / Monocyclic monoterpenoids / Aromatic monoterpenoids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- 2-phenylpropanoic-acid / Aromatic homomonocyclic compound / Aromatic monoterpenoid / Biphenyl / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Monocyclic monoterpenoid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- E4ZV1V9C3W
- CAS number
- 10532-14-6
- InChI Key
- JALUUBQFLPUJMY-NSHDSACASA-N
- InChI
- InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1
- IUPAC Name
- (2S)-2-{[1,1'-biphenyl]-4-yl}propanoic acid
- SMILES
- C[C@H](C(O)=O)C1=CC=C(C=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448006
- PubChem Substance
- 46508140
- ChemSpider
- 394942
- ZINC
- ZINC000000000361
- PDBe Ligand
- BFL
- PDB Entries
- 1q4g
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 0.0285 mg/mL ALOGPS logP 3.38 ALOGPS logP 3.8 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 4.71 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 67.08 m3·mol-1 Chemaxon Polarizability 25.22 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9442 Caco-2 permeable + 0.908 P-glycoprotein substrate Non-substrate 0.7689 P-glycoprotein inhibitor I Non-inhibitor 0.9655 P-glycoprotein inhibitor II Non-inhibitor 0.9518 Renal organic cation transporter Non-inhibitor 0.9005 CYP450 2C9 substrate Non-substrate 0.6862 CYP450 2D6 substrate Non-substrate 0.9583 CYP450 3A4 substrate Non-substrate 0.7672 CYP450 1A2 substrate Non-inhibitor 0.5744 CYP450 2C9 inhibitor Non-inhibitor 0.8318 CYP450 2D6 inhibitor Non-inhibitor 0.9695 CYP450 2C19 inhibitor Non-inhibitor 0.9499 CYP450 3A4 inhibitor Non-inhibitor 0.9795 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9189 Ames test Non AMES toxic 0.9871 Carcinogenicity Non-carcinogens 0.5189 Biodegradation Not ready biodegradable 0.5626 Rat acute toxicity 2.5350 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9809 hERG inhibition (predictor II) Non-inhibitor 0.9589
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