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Allyl methyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl methyl disulfide
IUPAC Name: 3-(methyldisulfanyl)prop-1-ene
Molecular Formula: C4H8S2
SMILES: CSSCC=C
Inchi: 1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3
Inchi Key: XNZOTQPMYMCTBZ-UHFFFAOYSA-N
Cas No: 2179-58-0

Functional Group

Alkene
Sulfides

Drug Likeness

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

Cross References

PubChem: 62434
Zinc: ZINC1531088
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.24
Mass (g/mol) 120.007
Molar Refractivity 36.05
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 83.00 to 84.00 @ 170.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 7.329
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.184
iLOGP 2.04
XLOGP3 1.55
WLOGP 2.18
MLOGP 1.67
ESOL Log S -1.36
ESOL Solubility (mg/ml) 5.2
ESOL Solubility (mol/l) 0.043
ESOL Class: esol_class Very soluble
Ali Log S -2.22
Ali Solubility (mg/ml) 0.72
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.29
Silicos-IT Solubility (mg/ml) 6.17
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.674
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.63
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