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Allyl methyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl methyl trisulfide
IUPAC Name: 3-(methyltrisulfanyl)prop-1-ene
Molecular Formula: C4H8S3
SMILES: CSSSCC=C
Inchi: 1S/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3
Inchi Key: JGMPRNFEEAJLAJ-UHFFFAOYSA-N
Cas No: 34135-85-8

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 61926
Zinc: ZINC1850544
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.30
Mass (g/mol) 151.979
Molar Refractivity 43.64
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg) 47.00 @ 0.80 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.05
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.832
iLOGP 2.29
XLOGP3 1.99
WLOGP 2.83
MLOGP 1.67
ESOL Log S -1.77
ESOL Solubility (mg/ml) 2.56
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -3.21
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.43
Silicos-IT Solubility (mg/ml) 5.62
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.594
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.391
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