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(E,E)-3,5-Octadien-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: (E,E)-3,5-Octadien-2-one
IUPAC Name: (3E,5E)-octa-3,5-dien-2-one
Molecular Formula: C7H12O2
SMILES: CCC=CC=CC(=O)C
Inchi: 1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+
Inchi Key: LWRKMRFJEUFXIB-YTXTXJHMSA-N
Cas No: 38284-27-4

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 5352876
Zinc: ZINC5761845
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 124.089
Molar Refractivity 36.96
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 194.00 to 195.00
Vapor Pressure (mmHg@25.00 °C) 0.437
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 2.098
iLOGP 2.21
XLOGP3 1.98
WLOGP 1.52
MLOGP 1.52
ESOL Log S -1.55
ESOL Solubility (mg/ml) 3.6
ESOL Solubility (mol/l) 0.028
ESOL Class: esol_class Very soluble
Ali Log S -2.16
Ali Solubility (mg/ml) 0.89
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.22
Silicos-IT Solubility (mg/ml) 7.71
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.712
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.52
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