Identification
- Generic Name
- Cyclohexanone
- DrugBank Accession Number
- DB02060
- Background
Cyclohexanone (also known as oxocyclohexane, pimelic ketone, ketohexamethylene, cyclohexyl ketone or ketocyclohexane) is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Cyclohexanone (DB02060)
- Weight
- Average: 98.143
Monoisotopic: 98.073164942 - Chemical Formula
- C6H10O
- Synonyms
- Not Available
- External IDs
- NSC-5711
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPentaerythritol tetranitrate reductase Not Available Enterobacter cloacae - 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.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 cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Cyclic ketones
- Alternative Parents
- Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Cyclic ketone / Hydrocarbon derivative / Organic oxide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- cyclohexanones (CHEBI:17854) / a small molecule (CYCLOHEXANONE)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5QOR3YM052
- CAS number
- 108-94-1
- InChI Key
- JHIVVAPYMSGYDF-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
- IUPAC Name
- cyclohexanone
- SMILES
- O=C1CCCCC1
References
- Synthesis Reference
Petrus J. H. Thomissen, "Process for the preparation of cyclohexyl cyclohexanone." U.S. Patent US4484005, issued September, 1933.
US4484005- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003315
- KEGG Compound
- C00414
- PubChem Compound
- 7967
- PubChem Substance
- 46505038
- ChemSpider
- 7679
- BindingDB
- 6
- 2362166
- ChEBI
- 17854
- ChEMBL
- CHEMBL18850
- ZINC
- ZINC000004528575
- PDBe Ligand
- CYH
- Wikipedia
- Cyclohexanone
- PDB Entries
- 1b2l / 3qme / 3ucl / 4i59 / 4j63 / 6h7p
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Liquid
- Experimental Properties
Property Value Source melting point (°C) -31 °C PhysProp boiling point (°C) 155.4 °C PhysProp water solubility 2.5E+004 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 0.81 HANSCH,C ET AL. (1995) logS -0.6 ADME Research, USCD pKa 11.3 SERJEANT,EP & DEMPSEY,B (1979) - Predicted Properties
Property Value Source Water Solubility 19.6 mg/mL ALOGPS logP 1.03 ALOGPS logP 1.49 Chemaxon logS -0.7 ALOGPS 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 0 Chemaxon Refractivity 28.25 m3·mol-1 Chemaxon Polarizability 11.16 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9925 Blood Brain Barrier + 0.9613 Caco-2 permeable + 0.839 P-glycoprotein substrate Non-substrate 0.7976 P-glycoprotein inhibitor I Non-inhibitor 0.923 P-glycoprotein inhibitor II Non-inhibitor 0.9759 Renal organic cation transporter Non-inhibitor 0.7699 CYP450 2C9 substrate Non-substrate 0.8444 CYP450 2D6 substrate Non-substrate 0.8774 CYP450 3A4 substrate Non-substrate 0.6973 CYP450 1A2 substrate Non-inhibitor 0.8979 CYP450 2C9 inhibitor Non-inhibitor 0.8553 CYP450 2D6 inhibitor Non-inhibitor 0.9743 CYP450 2C19 inhibitor Non-inhibitor 0.9532 CYP450 3A4 inhibitor Non-inhibitor 0.9755 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9431 Ames test Non AMES toxic 0.9133 Carcinogenicity Non-carcinogens 0.8662 Biodegradation Ready biodegradable 0.6499 Rat acute toxicity 1.9616 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7112 hERG inhibition (predictor II) Non-inhibitor 0.9428
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Enterobacter cloacae
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- onr
- Uniprot ID
- P71278
- Uniprot Name
- Pentaerythritol tetranitrate reductase
- Molecular Weight
- 39488.93 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52