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Diallyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diallyl disulfide
IUPAC Name: 3-(prop-2-enyldisulfanyl)prop-1-ene
Molecular Formula: C6H10S2
SMILES: C=CCSSCC=C
Inchi: 1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
Inchi Key: PFRGXCVKLLPLIP-UHFFFAOYSA-N
Cas No: 2179-57-9

Functional Group

Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 16590
Zinc: ZINC1531082
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.27
Mass (g/mol) 146.022
Molar Refractivity 45.19
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 138.00 to 139.00
Vapor Pressure (mmHg@25.00 °C) 0.976
Vapor Density (Air =1) 5.2
Fraction Csp3 0.33
LogP 2.74
iLOGP 2.49
XLOGP3 2.20
WLOGP 2.74
MLOGP 2.35
ESOL Log S -1.80
ESOL Solubility (mg/ml) 2.3
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -2.90
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.78
Silicos-IT Solubility (mg/ml) 2.42
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) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.554
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.727
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