OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

(Z)-1,5-Octadien-3-one

Odors

Receptor Interaction

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

General Information

Common Name: (Z)-1,5-Octadien-3-one
IUPAC Name: (5Z)-octa-1,5-dien-3-one
Molecular Formula: C8H12O
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-WAYWQWQTSA-N
Cas No: 65767-22-8

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 6429343
Zinc: ZINC113541729
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.18
Mass (g/mol) 124.089
Molar Refractivity 39.82
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 168.00 to 170.00
Vapor Pressure (mmHg@25.00 °C) 1.566
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 2.098
iLOGP 2.12
XLOGP3 1.95
WLOGP 2.10
MLOGP 1.87
ESOL Log S -1.57
ESOL Solubility (mg/ml) 3.31
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -1.93
Ali Solubility (mg/ml) 1.45
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.52
Silicos-IT Solubility (mg/ml) 3.78
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.758
CYP1A2 Inhibitor 0
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