undecan-2-one

Identification

Name
undecan-2-one
Accession Number
DB08688
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
FEMA NO. 3093 / NSC-4028
Categories
Not Available
UNII
YV5DSO8CY9
CAS number
Not Available
Weight
Average: 170.2918
Monoisotopic: 170.167065326
Chemical Formula
C11H22O
InChI Key
KYWIYKKSMDLRDC-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
IUPAC Name
undecan-2-one
SMILES
CCCCCCCCCC(C)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAcyl-coenzyme A thioesterase 13Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0033713
KEGG Compound
C01875
PubChem Compound
8163
PubChem Substance
99445159
ChemSpider
7871
ChEBI
17700
ChEMBL
CHEMBL1236582
HET
UOC
Wikipedia
2-Undecanone
PDB Entries
3f5o

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0118 mg/mLALOGPS
logP4.25ALOGPS
logP3.92ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.03 m3·mol-1ChemAxon
Polarizability22.66 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9955
Blood Brain Barrier+0.9882
Caco-2 permeable+0.8766
P-glycoprotein substrateNon-substrate0.668
P-glycoprotein inhibitor INon-inhibitor0.832
P-glycoprotein inhibitor IINon-inhibitor0.7768
Renal organic cation transporterNon-inhibitor0.8727
CYP450 2C9 substrateNon-substrate0.8589
CYP450 2D6 substrateNon-substrate0.8439
CYP450 3A4 substrateNon-substrate0.6531
CYP450 1A2 substrateInhibitor0.689
CYP450 2C9 inhibitorNon-inhibitor0.9433
CYP450 2D6 inhibitorNon-inhibitor0.9502
CYP450 2C19 inhibitorNon-inhibitor0.9645
CYP450 3A4 inhibitorNon-inhibitor0.9815
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8752
Ames testNon AMES toxic0.9859
CarcinogenicityCarcinogens 0.631
BiodegradationReady biodegradable0.8731
Rat acute toxicity1.5870 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8043
hERG inhibition (predictor II)Non-inhibitor0.7659
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-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a4l-9000000000-0b50ecd5a4e139569f95
Mass Spectrum (Electron Ionization)MSsplash10-0a4l-9000000000-3a214702b6cbf60221e0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Ketones
Alternative Parents
Organic oxides / Hydrocarbon derivatives
Substituents
Ketone / Organic oxide / Hydrocarbon derivative / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
methyl ketone, dialkyl ketone (CHEBI:17700) / Oxygenated hydrocarbons (C01875) / Oxygenated hydrocarbons (LMFA12000002) / a small molecule (2-UNDECANONE)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Acyl-coa hydrolase activity
Specific Function
Acyl-CoA thioesterases are a group of enzymes that catalyze the hydrolysis of acyl-CoAs to the free fatty acid and coenzyme A (CoASH), providing the potential to regulate intracellular levels of ac...
Gene Name
ACOT13
Uniprot ID
Q9NPJ3
Uniprot Name
Acyl-coenzyme A thioesterase 13
Molecular Weight
14960.385 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. [PubMed:10592235]

Drug created on September 15, 2010 15:33 / Updated on October 01, 2018 14:40