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Diallyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diallyl trisulfide
IUPAC Name: 3-(prop-2-enyltrisulfanyl)prop-1-ene
Molecular Formula: C6H10S3
SMILES: C=CCSSSCC=C
Inchi: 1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
Inchi Key: UBAXRAHSPKWNCX-UHFFFAOYSA-N
Cas No: 2050-87-5

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 16315
Zinc: ZINC1633229
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.34
Mass (g/mol) 177.994
Molar Refractivity 52.78
Net Charge
HBD
HBA 0
Rt Bonds 6
Rings
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 112.00 to 120.00 @ 16.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.105
Vapor Density (Air =1) 6.1
Fraction Csp3 0.33
LogP 3.388
iLOGP 2.65
XLOGP3 2.64
WLOGP 3.39
MLOGP 2.35
ESOL Log S -2.21
ESOL Solubility (mg/ml) 1.09
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.88
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 2.18
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.53
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.448
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