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Dibutyl disulfide

Odors

Receptor Interaction

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

General Information

Common Name: Dibutyl disulfide
IUPAC Name: 1-(butyldisulfanyl)butane
Molecular Formula: C8H18S2
SMILES: CCCCSSCCCC
Inchi: 1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
Inchi Key: CUDSBWGCGSUXDB-UHFFFAOYSA-N
Cas No: 629-45-8

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 12386
Zinc: ZINC1669417
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.36
Mass (g/mol) 178.085
Molar Refractivity 55.75
Net Charge
HBD
HBA 0
Rt Bonds 7
Rings
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 229.00 to 233.00
Vapor Pressure (mmHg@25.00 °C) 52
Vapor Density (Air =1) 6.16
Fraction Csp3 1.00
LogP 3.968
iLOGP 3.15
XLOGP3 3.41
WLOGP 3.97
MLOGP 3.29
ESOL Log S -2.63
ESOL Solubility (mg/ml) 0.416
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -4.15
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.30
Silicos-IT Solubility (mg/ml) 0.09
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) -4.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.976
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.434
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