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Safrole

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
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: Safrole
IUPAC Name: 5-prop-2-enyl-1,3-benzodioxole
Molecular Formula: C10H10O2
SMILES: C=CCC1=CC2=C(C=C1)OCO2
Inchi: 1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
Inchi Key: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Cas No: 94-59-7

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: 5144
Zinc: ZINC2050
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.19
Mass (g/mol) 162.068
Molar Refractivity 46.61
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 10.50 to 11.50
Boiling Point (°C@760.00mm Hg) 232.00 to 234.00
Vapor Pressure (mmHg@25.00 °C) 0.087
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.144
iLOGP 2.46
XLOGP3 2.96
WLOGP 2.14
MLOGP 2.02
ESOL Log S -2.95
ESOL Solubility (mg/ml) 0.183
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.01
Ali Solubility (mg/ml) 0.16
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.99
Silicos-IT Solubility (mg/ml) 0.17
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) -5.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.68
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.477
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