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Methylisoeugenol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Methylisoeugenol
IUPAC Name: 1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene
Molecular Formula: C10H10O2
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/b5-4+
Inchi Key: NNWHUJCUHAELCL-SNAWJCMRSA-N
Cas No: 93-16-3

Functional Group

Alkene
Ethers

Drug Likeness

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

Cross References

PubChem: 637776
Zinc: ZINC404370
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.19
Mass (g/mol) 178.099
Molar Refractivity 47.40
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 12
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 0.20
LogP 2.737
iLOGP 2.54
XLOGP3 3.65
WLOGP 2.34
MLOGP 2.02
ESOL Log S -3.45
ESOL Solubility (mg/ml) 0.058
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.73
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.62
Silicos-IT Solubility (mg/ml) 0.39
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) -4.70
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