5-phenyl-2-keto-valeric acid
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Identification
- Generic Name
- 5-phenyl-2-keto-valeric acid
- DrugBank Accession Number
- DB08050
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 192.2112
Monoisotopic: 192.07864425 - Chemical Formula
- C11H12O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIndole-3-pyruvate decarboxylase Not Available Azospirillum brasilense - 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 medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Keto acids and derivatives
- Sub Class
- Medium-chain keto acids and derivatives
- Direct Parent
- Medium-chain keto acids and derivatives
- Alternative Parents
- Benzene and substituted derivatives / Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alpha-hydroxy ketone / Alpha-keto acid / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketone / Medium-chain keto acid
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MJXXAPORLGKVLB-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H12O3/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)
- IUPAC Name
- 2-oxo-5-phenylpentanoic acid
- SMILES
- OC(=O)C(=O)CCCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2q5q
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 0.18 mg/mL ALOGPS logP 2 ALOGPS logP 2.79 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.56 Chemaxon pKa (Strongest Basic) -9.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 51.91 m3·mol-1 Chemaxon Polarizability 19.97 Å3 Chemaxon Number of Rings 1 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 + 0.9348 Blood Brain Barrier + 0.9359 Caco-2 permeable + 0.5689 P-glycoprotein substrate Non-substrate 0.7551 P-glycoprotein inhibitor I Non-inhibitor 0.9439 P-glycoprotein inhibitor II Non-inhibitor 0.9281 Renal organic cation transporter Non-inhibitor 0.8636 CYP450 2C9 substrate Non-substrate 0.8141 CYP450 2D6 substrate Non-substrate 0.9244 CYP450 3A4 substrate Non-substrate 0.7387 CYP450 1A2 substrate Non-inhibitor 0.837 CYP450 2C9 inhibitor Non-inhibitor 0.9168 CYP450 2D6 inhibitor Non-inhibitor 0.9587 CYP450 2C19 inhibitor Non-inhibitor 0.9352 CYP450 3A4 inhibitor Non-inhibitor 0.9762 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.975 Ames test Non AMES toxic 0.8235 Carcinogenicity Non-carcinogens 0.8728 Biodegradation Ready biodegradable 0.9244 Rat acute toxicity 1.6802 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9507 hERG inhibition (predictor II) Non-inhibitor 0.9578
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9800000000-6d09bf41036943881d1b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-066u-3900000000-52c430847af2e196f9c0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-7900000000-db3e36f86ebc29641a25 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-5900000000-3399d4f56b522749c44d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006x-9500000000-9a3d45db1b1c9c99fddd Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-240ecbe3d29a5af53ec9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-70ec6fe924fb0575793b 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]- 137.7999 predictedDeepCCS 1.0 (2019) [M+H]+ 140.45592 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.95392 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsIndole-3-pyruvate decarboxylase
- Kind
- Protein
- Organism
- Azospirillum brasilense
- Pharmacological action
- Unknown
- General Function
- Thiamine pyrophosphate binding
- Specific Function
- Not Available
- Gene Name
- ipdC
- Uniprot ID
- P51852
- Uniprot Name
- Indole-3-pyruvate decarboxylase
- Molecular Weight
- 57979.97 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 21:28 / Updated at June 12, 2020 16:52