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Nona-3,6-dienyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Nona-3,6-dienyl acetate
IUPAC Name: [(3E,6E)-nona-3,6-dienyl] acetate
Molecular Formula: C11H18O2
SMILES: CCC=CCC=CCCOC(=O)C
Inchi: 1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4+,8-7+
Inchi Key: CMNKZQXSZSHGNF-AOSYACOCSA-N
Cas No: 76649-26-8

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6429325
Zinc: ZINC2384578
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.26
Mass (g/mol) 182.131
Molar Refractivity 55.33
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 90.00 @ 4.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.026
Vapor Density (Air =1)
Fraction Csp3 0.55
LogP 2.852
iLOGP 3.18
XLOGP3 2.82
WLOGP 2.85
MLOGP 2.67
ESOL Log S -2.28
ESOL Solubility (mg/ml) 0.946
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -3.03
Ali Solubility (mg/ml) 0.17
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.14
Silicos-IT Solubility (mg/ml) 1.31
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.773
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.645
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