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Allicin

Odors

Receptor Interaction

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

General Information

Common Name: Allicin
IUPAC Name: 3-prop-2-enylsulfinylsulfanylprop-1-ene
Molecular Formula: C6H10OS2
SMILES: C=CCSS(=O)CC=C
Inchi: 1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
Inchi Key: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Cas No: 539-86-6

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 65036
Zinc: ZINC1530846
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.27
Mass (g/mol) 162.017
Molar Refractivity 45.88
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings
TPSA 61.58
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 25
Boiling Point (°C@760.00mm Hg) 248.60 
Vapor Pressure (mmHg@25.00 °C) 0.038
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.755
iLOGP 1.95
XLOGP3 1.31
WLOGP 2.62
MLOGP 1.18
ESOL Log S -1.34
ESOL Solubility (mg/ml) 7.39
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -2.20
Ali Solubility (mg/ml) 1.02
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.70
Silicos-IT Solubility (mg/ml) 3.24
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.505
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.935
Carcinogenicity (Binary) 1
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 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0