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2-Hexylcyclopentanone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 2-Hexylcyclopentanone
IUPAC Name: 2-hexylcyclopentan-1-one
Molecular Formula: C11H20O
SMILES: CCCCCCC1CCCC1=O
Inchi: 1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3
Inchi Key: JTHVYOIHZNYRCC-UHFFFAOYSA-N
Cas No: 13074-65-2

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 114454
Zinc: ZINC2169597
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.28
Mass (g/mol) 168.151
Molar Refractivity 53.08
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 225.00 
Vapor Pressure (mmHg@25.00 °C) 0.052
Vapor Density (Air =1) >1
Fraction Csp3 0.91
LogP 3.326
iLOGP 2.70
XLOGP3 3.49
WLOGP 3.33
MLOGP 2.59
ESOL Log S -2.75
ESOL Solubility (mg/ml) 0.298
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.53
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.33
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.85
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.044
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.755
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