OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Dibenzyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Dibenzyl disulfide
IUPAC Name: (benzyldisulfanyl)methylbenzene
Molecular Formula: C14H14S2
SMILES: C1=CC=C(C=C1)CSSCC2=CC=CC=C2
Inchi: 1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Inchi Key: GVPWHKZIJBODOX-UHFFFAOYSA-N
Cas No: 150-60-7

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 9012
Zinc: ZINC1867028
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 246.39
Mass (g/mol) 246.054
Molar Refractivity 75.88
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings 2
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 12
Melting Point (°C) 71.00 to 73.00
Boiling Point (°C@760.00mm Hg) 270
Vapor Pressure (mmHg@25.00 °C) 0.00002
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 4.768
iLOGP 2.83
XLOGP3 3.90
WLOGP 4.46
MLOGP 4.41
ESOL Log S -4.05
ESOL Solubility (mg/ml) 0.022
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.66
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.95
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.453
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.469
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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