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Isosafrole

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

14685265

Oka Y, Omura M, Kataoka H, Touhara K. Olfactory receptor antagonism between odorants. EMBO J. 2004 Jan 14;23(1):120-6. doi: 10.1038/sj.emboj.7600032. Epub 2003 Dec 18.

General Information

Common Name: Isosafrole
IUPAC Name: 5-[(E)-prop-1-enyl]-1,3-benzodioxole
Molecular Formula: C5H8O
SMILES: CC=CC1=CC2=C(C=C1)OCO2
Inchi: 1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
Inchi Key: VHVOLFRBFDOUSH-NSCUHMNNSA-N
Cas No: 120-58-1

Functional Group

Bicyclic
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 637796
Zinc: ZINC389532
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.12
Mass (g/mol) 162.068
Molar Refractivity 25.88
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 6.75 
Boiling Point (°C@760.00mm Hg) 254.00 to 255.00
Vapor Pressure (mmHg@25.00 °C) 0.025
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.448
iLOGP 1.56
XLOGP3 0.52
WLOGP 1.15
MLOGP 0.90
ESOL Log S -0.62
ESOL Solubility (mg/ml) 20
ESOL Solubility (mol/l) 0.238
ESOL Class: esol_class Very soluble
Ali Log S -0.45
Ali Solubility (mg/ml) 29.9
Ali Solubility (mol/l) 0.36
Ali Class Very soluble
Silicos-IT LogSw -0.58
Silicos-IT Solubility (mg/ml) 22
Silicos-IT Solubility (mol/l) 0.26
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.944
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.12
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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