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Eugenone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Eugenone
IUPAC Name: 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
Molecular Formula: C13H16O5
SMILES: CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC
Inchi: 1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
Inchi Key: ZYRBXTNFHYZHSK-UHFFFAOYSA-N
Cas No: 480-27-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 5317271
Zinc: ZINC14822185
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.70
Mass (g/mol) 252.1
Molar Refractivity 5.75
Net Charge -1
HBD 2
HBA 3
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 5
Heavy Atoms 1
Aromatic Heavy Atoms 0
Melting Point (°C) 97-98
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.874
iLOGP -5.32
XLOGP3 6.13
WLOGP 5.08
MLOGP 3.69
ESOL Log S -4.70
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.12
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.46
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -3.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.927
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.808
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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