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Ethyl propyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl propyl disulfide
IUPAC Name: 1-(ethyldisulfanyl)propane
Molecular Formula: C5H12S2
SMILES: CCCSSCC
Inchi: 1S/C5H12S2/c1-3-5-7-6-4-2/h3-5H2,1-2H3
Inchi Key: SNGRPWPVGSSZGV-UHFFFAOYSA-N
Cas No: 30453-31-7

Functional Group

Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 35349
Zinc: ZINC2034568
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.28
Mass (g/mol) 136.038
Molar Refractivity 41.33
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 180
Vapor Pressure (mmHg@25.00 °C) 2.103
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.798
iLOGP 2.44
XLOGP3 2.17
WLOGP 2.80
MLOGP 2.23
ESOL Log S -1.79
ESOL Solubility (mg/ml) 2.22
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -2.87
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.06
Silicos-IT Solubility (mg/ml) 1.19
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) -5.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.553
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.283
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