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Anisole

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

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: Anisole
IUPAC Name: anisole
Molecular Formula: C7H8O
SMILES: COC1=CC=CC=C1
Inchi: 1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Inchi Key: RDOXTESZEPMUJZ-UHFFFAOYSA-N
Cas No: 100-66-3

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: 7519
Zinc: ZINC897131 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.14
Mass (g/mol) 108.058
Molar Refractivity 32.93
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -38.00 to -37.00
Boiling Point (°C@760.00mm Hg) 153.00 to 155.00
Vapor Pressure (mmHg@25.00 °C) 3.54
Vapor Density (Air =1) 3.7
Fraction Csp3 0.14
LogP 1.695
iLOGP 1.88
XLOGP3 2.11
WLOGP 1.70
MLOGP 1.81
ESOL Log S -2.33
ESOL Solubility (mg/ml) 0.507
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.93
Ali Solubility (mg/ml) 1.26
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.46
Silicos-IT Solubility (mg/ml) 0.38
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) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.607
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.78
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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