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Allyl methyl sulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl methyl sulfide
IUPAC Name: 3-methylsulfanylprop-1-ene
Molecular Formula: C4H8S
SMILES: CSCC=C
Inchi: 1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3
Inchi Key: NVLPQIPTCCLBEU-UHFFFAOYSA-N
Cas No: 10152-76-8

Functional Group

Alkene
Sulfides

Drug Likeness

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

Cross References

PubChem: 66282
Zinc: ZINC2015871
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.17
Mass (g/mol) 88.035
Molar Refractivity 28.46
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 92.00 to 93.00
Vapor Pressure (mmHg@25.00 °C) 68.372002
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.535
iLOGP 1.77
XLOGP3 1.52
WLOGP 1.54
MLOGP 1.67
ESOL Log S -1.21
ESOL Solubility (mg/ml) 5.41
ESOL Solubility (mol/l) 0.061
ESOL Class: esol_class Very soluble
Ali Log S -1.66
Ali Solubility (mg/ml) 1.93
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.13
Silicos-IT Solubility (mg/ml) 6.58
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.574
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.028
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