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Allyl propyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl propyl disulfide
IUPAC Name: 1-(prop-2-enyldisulfanyl)propane
Molecular Formula: C6H12S2
SMILES: CCCSSCC=C
Inchi: 1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
Inchi Key: FCSSPCOFDUKHPV-UHFFFAOYSA-N
Cas No: 2179-59-1

Functional Group

Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 16591
Zinc: ZINC2038819
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.29
Mass (g/mol) 148.038
Molar Refractivity 45.66
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -15
Boiling Point (°C@760.00mm Hg) 195.00 to 200.00
Vapor Pressure (mmHg@25.00 °C) 1.35
Vapor Density (Air =1) 5.1
Fraction Csp3 0.67
LogP 2.964
iLOGP 2.54
XLOGP3 2.45
WLOGP 2.96
MLOGP 2.46
ESOL Log S -1.97
ESOL Solubility (mg/ml) 1.58
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -3.16
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.1
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.74
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.5
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