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Amyl cinnamyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Amyl cinnamyl acetate
IUPAC Name: [(E)-1-phenyloct-1-en-3-yl] acetate
Molecular Formula: C16H22O2
SMILES: CCCCCC(C=CC1=CC=CC=C1)OC(=O)C
Inchi: 1S/C16H22O2/c1-3-4-6-11-16(18-14(2)17)13-12-15-9-7-5-8-10-15/h5,7-10,12-13,16H,3-4,6,11H2,1-2H3/b13-12+
Inchi Key: PHOQNPPEIYLGSI-OUKQBFOZSA-N
Cas No: 7493-78-9

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6433507
Zinc: ZINC4582590
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 246.34
Mass (g/mol) 246.162
Molar Refractivity 76.27
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 353.00 to 354.00
Vapor Pressure (mmHg@25.00 °C) 0.00064
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP 4.213
iLOGP 3.26
XLOGP3 4.62
WLOGP 4.10
MLOGP 3.81
ESOL Log S -4.00
ESOL Solubility (mg/ml) 0.025
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.90
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.62
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.956
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.888
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0