Identification
- Generic Name
- 5-phenylpentanoic acid
- DrugBank Accession Number
- DB04051
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-phenylpentanoic acid (DB04051)
- Weight
- Average: 178.2277
Monoisotopic: 178.099379692 - Chemical Formula
- C11H14O2
- Synonyms
- 5-Phenylvaleric acid
- Benzenepentanoic-acid
- Phenylpentanoic acid
- Phenylvaleric acid
- δ-phenylvaleric acid
- External IDs
- NSC-65637
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
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 UAromatic-amino-acid aminotransferase Not Available Paracoccus denitrificans - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Benzene and substituted derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Monocyclic benzene moiety / Organic oxide
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- monocarboxylic acid, benzenes (CHEBI:40131)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XYJ5U8LCQ8
- CAS number
- 2270-20-4
- InChI Key
- BYHDDXPKOZIZRV-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
- IUPAC Name
- 5-phenylpentanoic acid
- SMILES
- OC(=O)CCCCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002043
- PubChem Compound
- 16757
- PubChem Substance
- 46507339
- ChemSpider
- 15886
- ChEBI
- 40131
- ChEMBL
- CHEMBL443064
- ZINC
- ZINC000001692494
- PDBe Ligand
- 5PV
- PDB Entries
- 2ay9 / 4lkm
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 0.204 mg/mL ALOGPS logP 2.81 ALOGPS logP 2.94 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.94 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 5 Chemaxon Refractivity 51.17 m3·mol-1 Chemaxon Polarizability 20.11 Å3 Chemaxon Number of Rings 1 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 + 0.9675 Blood Brain Barrier + 0.937 Caco-2 permeable + 0.7634 P-glycoprotein substrate Non-substrate 0.7155 P-glycoprotein inhibitor I Non-inhibitor 0.9788 P-glycoprotein inhibitor II Non-inhibitor 0.9819 Renal organic cation transporter Non-inhibitor 0.8842 CYP450 2C9 substrate Non-substrate 0.786 CYP450 2D6 substrate Non-substrate 0.92 CYP450 3A4 substrate Non-substrate 0.7682 CYP450 1A2 substrate Non-inhibitor 0.7568 CYP450 2C9 inhibitor Non-inhibitor 0.943 CYP450 2D6 inhibitor Non-inhibitor 0.9433 CYP450 2C19 inhibitor Non-inhibitor 0.9623 CYP450 3A4 inhibitor Non-inhibitor 0.9638 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.962 Ames test Non AMES toxic 0.9025 Carcinogenicity Non-carcinogens 0.8501 Biodegradation Ready biodegradable 0.8338 Rat acute toxicity 1.8893 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9009 hERG inhibition (predictor II) Non-inhibitor 0.9509
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.4829124 predictedDarkChem Lite v0.1.0 [M-H]- 147.5145124 predictedDarkChem Lite v0.1.0 [M-H]- 137.19926 predictedDeepCCS 1.0 (2019) [M+H]+ 140.49066 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.88266 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Paracoccus denitrificans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Shows activities toward both dicarboxylic and aromatic substrates.
- Gene Name
- tyrB
- Uniprot ID
- P95468
- Uniprot Name
- Aromatic-amino-acid aminotransferase
- Molecular Weight
- 42731.635 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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