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Elemicin

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Elemicin
IUPAC Name: 1,2,3-trimethoxy-5-prop-2-enylbenzene
Molecular Formula: C12H16O3
SMILES: COC1=CC(=CC(=C1OC)OC)CC=C
Inchi: 1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
Inchi Key: BPLQKQKXWHCZSS-UHFFFAOYSA-N
Cas No: 487-11-6

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 10248
Zinc: ZINC899845
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.25
Mass (g/mol) 208.11
Molar Refractivity 60.02
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 27.69
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 152.00 to 156.00 @ 17.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.441
iLOGP 2.89
XLOGP3 2.53
WLOGP 2.44
MLOGP 1.97
ESOL Log S -2.69
ESOL Solubility (mg/ml) 0.424
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.76
Ali Solubility (mg/ml) 0.36
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.64
Silicos-IT Solubility (mg/ml) 0.05
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) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.84
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.706
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