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Dipropyl trisulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Dipropyl trisulfide
IUPAC Name: 1-(propyltrisulfanyl)propane
Molecular Formula: C5H12O
SMILES: CCCSSSCCC
Inchi: 1S/C6H14S3/c1-3-5-7-9-8-6-4-2/h3-6H2,1-2H3
Inchi Key: GAZXPZNJTZIGBO-UHFFFAOYSA-N
Cas No: 6028-61-1

Functional Group

Alkanes
Sulfides

Drug Likeness

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

Cross References

PubChem: 22383
Zinc: ZINC2168409
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.15
Mass (g/mol) 182.026
Molar Refractivity 27.31
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 98.00 @ 4.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.024
Vapor Density (Air =1) 6.2
Fraction Csp3 1.00
LogP 3.836
iLOGP 1.88
XLOGP3 1.19
WLOGP 1.17
MLOGP 1.16
ESOL Log S -1.00
ESOL Solubility (mg/ml) 8.73
ESOL Solubility (mol/l) 0.099
ESOL Class: esol_class Very soluble
Ali Log S -1.21
Ali Solubility (mg/ml) 5.42
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.84
Silicos-IT Solubility (mg/ml) 12.9
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.702
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.32
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