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Identification
Nameundecan-2-one
Accession NumberDB08688
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 170.2918
Monoisotopic: 170.167065326
Chemical FormulaC11H22O
InChI KeyKYWIYKKSMDLRDC-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbonyl Compounds
SubclassKetones
Direct parentKetones
Alternative parentsPolyamines; Enolates
Substituentsenolate; polyamine
Classification descriptionThis compound belongs to the ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9955
Blood Brain Barrier + 0.9882
Caco-2 permeable + 0.8766
P-glycoprotein substrate Non-substrate 0.668
P-glycoprotein inhibitor I Non-inhibitor 0.832
P-glycoprotein inhibitor II Non-inhibitor 0.7768
Renal organic cation transporter Non-inhibitor 0.8727
CYP450 2C9 substrate Non-substrate 0.8589
CYP450 2D6 substrate Non-substrate 0.8439
CYP450 3A4 substrate Non-substrate 0.6531
CYP450 1A2 substrate Inhibitor 0.689
CYP450 2C9 substrate Non-inhibitor 0.9433
CYP450 2D6 substrate Non-inhibitor 0.9502
CYP450 2C19 substrate Non-inhibitor 0.9645
CYP450 3A4 substrate Non-inhibitor 0.9815
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8752
Ames test Non AMES toxic 0.9859
Carcinogenicity Carcinogens 0.631
Biodegradation Ready biodegradable 0.8731
Rat acute toxicity 1.5870 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8043
hERG inhibition (predictor II) Non-inhibitor 0.7659
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0118ALOGPS
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
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
ChemSpider7871
ChEBI17700
ChEMBL
HETUOC
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Acyl-coenzyme A thioesterase 13

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Acyl-coenzyme A thioesterase 13 Q9NPJ3 Details

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

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Drug created on September 15, 2010 15:33 / Updated on September 16, 2013 18:10