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Diallyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diallyl sulfide
IUPAC Name: 3-prop-2-enylsulfanylprop-1-ene
Molecular Formula: C6H10S
SMILES: C=CCSCC=C
Inchi: 1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
Inchi Key: UBJVUCKUDDKUJF-UHFFFAOYSA-N
Cas No: 592-88-1

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 11617
Zinc: ZINC1531083
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.21
Mass (g/mol) 114.05
Molar Refractivity 37.60
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -85
Boiling Point (°C@760.00mm Hg) 138.00 to 139.00
Vapor Pressure (mmHg@25.00 °C) 9.22
Vapor Density (Air =1) 3.9
Fraction Csp3 0.33
LogP 2.092
iLOGP 2.11
XLOGP3 2.16
WLOGP 2.09
MLOGP 2.35
ESOL Log S -1.64
ESOL Solubility (mg/ml) 2.59
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -2.32
Ali Solubility (mg/ml) 0.54
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.64
Silicos-IT Solubility (mg/ml) 2.65
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) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.414
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.607
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