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Isoeugenyl acetate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

17145506

Oka Y, Katada S, Omura M, Suwa M, Yoshihara Y, Touhara K. Odorant receptor map in the mouse olfactory bulb: in vivo sensitivity and specificity of receptor-defined glomeruli. Neuron. 2006 Dec 7;52(5):857-69. doi: 10.1016/j.neuron.2006.10.019.

General Information

Common Name: Isoeugenyl acetate
IUPAC Name: [2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate
Molecular Formula: C12H14O3
SMILES: C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC
Inchi: 1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
Inchi Key: IUSBVFZKQJGVEP-SNAWJCMRSA-N
Cas No: 93-29-8

Functional Group

Esters
Ethers

Drug Likeness

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

Cross References

PubChem: 876160
Zinc: ZINC393724
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.24
Mass (g/mol) 206.094
Molar Refractivity 59.33
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 79.00 to 81.00
Boiling Point (°C@760.00mm Hg) 282.00 to 283.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.654
iLOGP 2.63
XLOGP3 3.18
WLOGP 2.54
MLOGP 2.43
ESOL Log S -3.15
ESOL Solubility (mg/ml) 0.145
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.60
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.08
Silicos-IT Solubility (mg/ml) 0.17
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) -5.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.764
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.829
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0