OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

alpha-Asarone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: alpha-Asarone
IUPAC Name: 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene
Molecular Formula: C12H16O3
SMILES: C/C=C/C1=CC(=C(C=C1OC)OC)OC
Inchi: 1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+
Inchi Key: RKFAZBXYICVSKP-AATRIKPKSA-N
Cas No: 2883-98-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 636822
Zinc: ZINC56550
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 224.21
Mass (g/mol) 208.11
Molar Refractivity 58.12
Net Charge
HBD 2
HBA 5
Rt Bonds 4
Rings 1
TPSA 75.99
Hetero Atoms 3
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 57.00 to 61.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 2.746
iLOGP 1.63
XLOGP3 1.46
WLOGP 1.40
MLOGP 0.73
ESOL Log S -2.16
ESOL Solubility (mg/ml) 1.54
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.49
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.55
Silicos-IT Solubility (mg/ml) 6.33
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.63
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.001
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.615
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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 0
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0