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Cyclohexanone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Cyclohexanone
IUPAC Name: cyclohexanone
Molecular Formula: C6H10O
SMILES: C1CCC(=O)CC1
Inchi: 1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Inchi Key: JHIVVAPYMSGYDF-UHFFFAOYSA-N
Cas No: 108-94-1

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7967
Zinc: ZINC4528575 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.14
Mass (g/mol) 98.073165
Molar Refractivity 29.04
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -47
Boiling Point (°C@760.00mm Hg) 154.00 to 156.00
Vapor Pressure (mmHg@25.00 °C) 4.33
Vapor Density (Air =1) 3.4
Fraction Csp3 0.83
LogP 1.52
iLOGP 1.56
XLOGP3 0.81
WLOGP 1.52
MLOGP 1.00
ESOL Log S -0.96
ESOL Solubility (mg/ml) 10.8
ESOL Solubility (mol/l) 0.11
ESOL Class: esol_class Very soluble
Ali Log S -0.75
Ali Solubility (mg/ml) 17.4
Ali Solubility (mol/l) 0.18
Ali Class Very soluble
Silicos-IT LogSw -1.35
Silicos-IT Solubility (mg/ml) 4.35
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.379
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.657
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0