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(3E,5E)-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: (3E,5E)-Octadien-2-one
IUPAC Name: (3E,6E)-octa-3,6-dien-2-one
Molecular Formula: C8H12O
SMILES: CC=CCC=CC(=O)C
Inchi: 1S/C8H12O/c1-3-4-5-6-7-8(2)9/h3-4,6-7H,5H2,1-2H3/b4-3+,7-6+
Inchi Key: GUUFTBQLGJOXEM-FZWLCVONSA-N
Cas No: 30086-02-3

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: 6434070
Zinc: ZINC5761845
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 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 185.00 to 186.00
Vapor Pressure (mmHg@25.00 °C) 0.437
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 2.098
iLOGP 2.20
XLOGP3 1.71
WLOGP 2.10
MLOGP 1.87
ESOL Log S -1.49
ESOL Solubility (mg/ml) 4.03
ESOL Solubility (mol/l) 0.032
ESOL Class: esol_class Very soluble
Ali Log S -1.68
Ali Solubility (mg/ml) 2.57
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.14
Silicos-IT Solubility (mg/ml) 8.93
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.704
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.936
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