5-phenyl-2-keto-valeric acid

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
TargetActionsOrganism
UIndole-3-pyruvate decarboxylaseNot AvailableAzospirillum 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
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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
PubChem Compound
13294447
PubChem Substance
99444521
ChemSpider
11384294
PDBe Ligand
KPV
PDB Entries
2q5q

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.18 mg/mLALOGPS
logP2ALOGPS
logP2.79Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)3.56Chemaxon
pKa (Strongest Basic)-9.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.37 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity51.91 m3·mol-1Chemaxon
Polarizability19.97 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9348
Blood Brain Barrier+0.9359
Caco-2 permeable+0.5689
P-glycoprotein substrateNon-substrate0.7551
P-glycoprotein inhibitor INon-inhibitor0.9439
P-glycoprotein inhibitor IINon-inhibitor0.9281
Renal organic cation transporterNon-inhibitor0.8636
CYP450 2C9 substrateNon-substrate0.8141
CYP450 2D6 substrateNon-substrate0.9244
CYP450 3A4 substrateNon-substrate0.7387
CYP450 1A2 substrateNon-inhibitor0.837
CYP450 2C9 inhibitorNon-inhibitor0.9168
CYP450 2D6 inhibitorNon-inhibitor0.9587
CYP450 2C19 inhibitorNon-inhibitor0.9352
CYP450 3A4 inhibitorNon-inhibitor0.9762
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.975
Ames testNon AMES toxic0.8235
CarcinogenicityNon-carcinogens0.8728
BiodegradationReady biodegradable0.9244
Rat acute toxicity1.6802 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9507
hERG inhibition (predictor II)Non-inhibitor0.9578
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9800000000-6d09bf41036943881d1b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-3900000000-52c430847af2e196f9c0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-7900000000-db3e36f86ebc29641a25
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-5900000000-3399d4f56b522749c44d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9500000000-9a3d45db1b1c9c99fddd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-240ecbe3d29a5af53ec9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-70ec6fe924fb0575793b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-137.7999
predicted
DeepCCS 1.0 (2019)
[M+H]+140.45592
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.95392
predicted
DeepCCS 1.0 (2019)

Targets

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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
  1. 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