Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-Undecanone
- DrugBank Accession Number
- DB08688
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Undecanone (DB08688)
- Weight
- Average: 170.2918
Monoisotopic: 170.167065326 - Chemical Formula
- C11H22O
- Synonyms
- 2-hendecanone
- Methyl nonyl ketone
- Rue ketone
- Undecan-2-one
- External IDs
- Caswell No. 573O
- FEMA NO. 3093
- NSC-4028
Pharmacology
- Indication
Not Available
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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 UAcyl-coenzyme A thioesterase 13 Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- 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
- Aliphatic acyclic compound / Hydrocarbon derivative / Ketone / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- methyl ketone, dialkyl ketone (CHEBI:17700) / Oxygenated hydrocarbons (C01875) / Oxygenated hydrocarbons (LMFA12000002) / a small molecule (2-UNDECANONE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YV5DSO8CY9
- CAS number
- 112-12-9
- 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
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
- ZINC
- ZINC000001529305
- PDBe Ligand
- UOC
- Wikipedia
- 2-Undecanone
- PDB Entries
- 3f5o
Clinical Trials
- Clinical Trials
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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 0.0118 mg/mL ALOGPS logP 4.25 ALOGPS logP 3.92 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 19.64 Chemaxon pKa (Strongest Basic) -7.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 53.03 m3·mol-1 Chemaxon Polarizability 22.66 Å3 Chemaxon Number of Rings 0 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 + 0.9955 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 inhibitor Non-inhibitor 0.9433 CYP450 2D6 inhibitor Non-inhibitor 0.9502 CYP450 2C19 inhibitor Non-inhibitor 0.9645 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.6295461 predictedDarkChem Lite v0.1.0 [M-H]- 152.8290461 predictedDarkChem Lite v0.1.0 [M-H]- 152.7951461 predictedDarkChem Lite v0.1.0 [M-H]- 153.0135461 predictedDarkChem Lite v0.1.0 [M-H]- 146.70421 predictedDeepCCS 1.0 (2019) [M+H]+ 154.0356461 predictedDarkChem Lite v0.1.0 [M+H]+ 154.2031461 predictedDarkChem Lite v0.1.0 [M+H]+ 153.5817461 predictedDarkChem Lite v0.1.0 [M+H]+ 154.1531461 predictedDarkChem Lite v0.1.0 [M+H]+ 149.93639 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.3418461 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.1963461 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.9991461 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.1429461 predictedDarkChem Lite v0.1.0 [M+Na]+ 159.14522 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the hydrolysis of acyl-CoAs into free fatty acids and coenzyme A (CoASH), regulating their respective intracellular levels (PubMed:16934754, PubMed:19170545). Has acyl-CoA thioesterase activity towards medium (C12) and long-chain (C18) fatty acyl-CoA substrates (By similarity) (PubMed:16934754, PubMed:19170545). Can also hydrolyze 3-hydroxyphenylacetyl-CoA and 3,4-dihydroxyphenylacetyl-CoA (in vitro) (By similarity) (PubMed:16934754, PubMed:19170545). May play a role in controlling adaptive thermogenesis (By similarity)
- Specific Function
- fatty acyl-CoA hydrolase activity
- Gene Name
- ACOT13
- Uniprot ID
- Q9NPJ3
- Uniprot Name
- Acyl-coenzyme A thioesterase 13
- Molecular Weight
- 14960.385 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 21:33 / Updated at June 12, 2020 16:52