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5-Cyclohexadecenone

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: 5-Cyclohexadecenone
IUPAC Name: (5Z)-cyclohexadec-5-en-1-one
Molecular Formula: C9H18O
SMILES: C1CCCCCC(=O)CCCC=CCCCC1
Inchi: 1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2/b8-6-
Inchi Key: ABRIMXGLNHCLIP-VURMDHGXSA-N
Cas No: 37609-25-9

Functional Group

Alkene
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5362736
Zinc: ZINC5133742
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.24
Mass (g/mol) 236.214
Molar Refractivity 46.06
Net Charge
HBD 1
HBA 1
Rt Bonds 6
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 43.00 
Boiling Point (°C@760.00mm Hg) 296.00 to 300.00
Vapor Pressure (mmHg@25.00 °C) 0.000033
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP 5.197
iLOGP 2.65
XLOGP3 2.57
WLOGP 2.51
MLOGP 2.39
ESOL Log S -1.94
ESOL Solubility (mg/ml) 1.61
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.64
Ali Solubility (mg/ml) 0.32
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.19
Silicos-IT Solubility (mg/ml) 0.93
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.34
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.665
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.035
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