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1,5-Octadien-3-one

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,5-Octadien-3-one
IUPAC Name: (5E)-octa-1,5-dien-3-one
Molecular Formula: C11H14O3
SMILES: CCC=CCC(=O)C=C
Inchi: 1S/C8H12O/c1-3-5-6-7-8(9)4-2/h4-6H,2-3,7H2,1H3/b6-5+
Inchi Key: VWYBQOFZVSNDAW-AATRIKPKSA-N
Cas No: 65213-86-7

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 5352874
Zinc: ZINC12153785
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.23
Mass (g/mol) 124.089
Molar Refractivity 56.35
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 38.69
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 169.00 
Vapor Pressure (mmHg@25.00 °C) 1.566
Vapor Density (Air =1)
Fraction Csp3 0.27
LogP 2.098
iLOGP 2.60
XLOGP3 2.52
WLOGP 2.33
MLOGP 1.69
ESOL Log S -2.75
ESOL Solubility (mg/ml) 0.345
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.98
Ali Solubility (mg/ml) 0.2
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.56
Silicos-IT Solubility (mg/ml) 0.54
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) -5.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.758
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.206
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