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Anethole

Odors

Receptor Interaction

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2D Structure
3D Conformer
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Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: Anethole
IUPAC Name: 1-methoxy-4-[(E)-prop-1-enyl]benzene
Molecular Formula: C6H8O
SMILES: CC=CC1=CC=C(C=C1)OC
Inchi: 1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
Inchi Key: RUVINXPYWBROJD-ONEGZZNKSA-N
Cas No: 4180-23-8

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 637563
Zinc: ZINC967630
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 96.13
Mass (g/mol) 148.089
Molar Refractivity 30.21
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) 21.00 to 23.00
Boiling Point (°C@760.00mm Hg) 234.00 to 237.00
Vapor Pressure (mmHg@25.00 °C) 0.069
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 2.728
iLOGP 1.63
XLOGP3 1.19
WLOGP 1.32
MLOGP 1.18
ESOL Log S -1.05
ESOL Solubility (mg/ml) 8.49
ESOL Solubility (mol/l) 0.088
ESOL Class: esol_class Very soluble
Ali Log S -1.14
Ali Solubility (mg/ml) 6.89
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -0.31
Silicos-IT Solubility (mg/ml) 47.2
Silicos-IT Solubility (mol/l) 0.49
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.78
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.207
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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