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Methyl isoeugenol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

14685265

Oka Y, Omura M, Kataoka H, Touhara K. Olfactory receptor antagonism between odorants. EMBO J. 2004 Jan 14;23(1):120-6. doi: 10.1038/sj.emboj.7600032. Epub 2003 Dec 18.

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.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Methyl isoeugenol
IUPAC Name: 1,2-dimethoxy-4-prop-1-enylbenzene
Molecular Formula: C11H14O2
SMILES: CC=CC1=CC(=C(C=C1)OC)OC
Inchi: 1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3
Inchi Key: NNWHUJCUHAELCL-UHFFFAOYSA-N
Cas No: 93-16-3

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 7128
Zinc: ZINC404370
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.23
Mass (g/mol) 178.099
Molar Refractivity 54.32
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 16.00 to 17.00
Boiling Point (°C@760.00mm Hg) 262.00 to 264.00
Vapor Pressure (mmHg@25.00 °C) 0.011
Vapor Density (Air =1)
Fraction Csp3 0.27
LogP 2.737
iLOGP 2.75
XLOGP3 3.40
WLOGP 2.63
MLOGP 2.30
ESOL Log S -3.23
ESOL Solubility (mg/ml) 0.105
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.47
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.13
Silicos-IT Solubility (mg/ml) 0.13
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) -4.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.943
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.484
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 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0