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cis-Anethole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: cis-Anethole
IUPAC Name: 1-methoxy-4-[(Z)-prop-1-enyl]benzene
Molecular Formula: C10H12O2
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-ARJAWSKDSA-N
Cas No: 25679-28-1

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: 1549040
Zinc: ZINC12358735
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 148.089
Molar Refractivity 49.86
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 29.46
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 21.00 to 22.00
Boiling Point (°C@760.00mm Hg) 237.50 
Vapor Pressure (mmHg@25.00 °C) 0.069
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.728
iLOGP 2.38
XLOGP3 3.04
WLOGP 2.33
MLOGP 2.01
ESOL Log S -3.01
ESOL Solubility (mg/ml) 0.16
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.32
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.42
Silicos-IT Solubility (mg/ml) 0.63
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) -5.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.78
CYP1A2 Inhibitor 1
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