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Yuzunone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Yuzunone
IUPAC Name: (6Z,8E)-undeca-6,8,10-trien-3-one
Molecular Formula: C11H16O
SMILES: CCC(=O)CCC=CC=CC=C
Inchi: 1S/C11H16O/c1-3-5-6-7-8-9-10-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3/b6-5+,8-7-
Inchi Key: AJRVUFGWENEBHO-MDAAKZFYSA-N
Cas No: 1009814-14-5

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 87475018
Zinc: ZINC150210847
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.24
Mass (g/mol) 164.12
Molar Refractivity 53.77
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 257.00 to 258.00
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 3.044
iLOGP 2.74
XLOGP3 2.74
WLOGP 3.04
MLOGP 2.69
ESOL Log S -2.19
ESOL Solubility (mg/ml) 1.06
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.75
Ali Solubility (mg/ml) 0.29
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.05
Silicos-IT Solubility (mg/ml) 1.47
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) -5.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.646
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.656
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