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2-Allyl-6-methoxyphenol

Odors

Receptor Interaction

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

General Information

Common Name: 2-Allyl-6-methoxyphenol
IUPAC Name: 2-methoxy-6-prop-2-enylphenol
Molecular Formula: C10H12O3
SMILES: COC1=CC=CC(=C1O)CC=C
Inchi: 1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3
Inchi Key: LREHGXOCZVBABG-UHFFFAOYSA-N
Cas No: 579-60-2

Functional Group

Alcohols
Alkene
Ethers

Drug Likeness

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

Cross References

PubChem: 347577
Zinc: ZINC395516
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 164.084
Molar Refractivity 49.24
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 35.53
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 250.00 to 251.00
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.129
iLOGP 2.34
XLOGP3 1.85
WLOGP 2.01
MLOGP 1.94
ESOL Log S -2.20
ESOL Solubility (mg/ml) 1.14
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.22
Ali Solubility (mg/ml) 1.09
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.00
Silicos-IT Solubility (mg/ml) 0.18
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) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.924
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.797
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