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Butyl ethyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: Butyl ethyl disulfide
IUPAC Name: 1-(ethyldisulfanyl)butane
Molecular Formula: C6H14S2
SMILES: CCCCSSCC
Inchi: 1S/C6H14S2/c1-3-5-6-8-7-4-2/h3-6H2,1-2H3
Inchi Key: QEYJAENSRLNDFW-UHFFFAOYSA-N
Cas No: 63986-03-8

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: 522111
Zinc: ZINC2581431
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.31
Mass (g/mol) 150.054
Molar Refractivity 46.14
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)
Boiling Point (°C@760.00mm Hg) 202
Vapor Pressure (mmHg@25.00 °C) 0.735
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.188
iLOGP 2.68
XLOGP3 2.53
WLOGP 3.19
MLOGP 2.60
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.38
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -3.24
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.5
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.767
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.358
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