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Allyl propyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl propyl trisulfide
IUPAC Name: 1-(prop-2-enyltrisulfanyl)propane
Molecular Formula: C3H8S2
SMILES: CCCSSSCC=C
Inchi: 1S/C6H12S3/c1-3-5-7-9-8-6-4-2/h3H,1,4-6H2,2H3
Inchi Key: IXJMGVJLUBBAQW-UHFFFAOYSA-N
Cas No: 33922-73-5

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: 525330
Zinc: ZINC2575197
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.23
Mass (g/mol) 180.01
Molar Refractivity 32.06
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 64.10
Hetero Atoms 3
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 242.00 to 243.00
Boiling Point (°C@760.00mm Hg) 253.00 
Vapor Pressure (mmHg@25.00 °C) 0.05
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.612
iLOGP 1.61
XLOGP3 1.69
WLOGP 1.63
MLOGP 1.36
ESOL Log S -1.51
ESOL Solubility (mg/ml) 3.35
ESOL Solubility (mol/l) 0.031
ESOL Class: esol_class Very soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.24
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.86
Silicos-IT Solubility (mg/ml) 15
Silicos-IT Solubility (mol/l) 0.14
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 0.647
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.799
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