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Diphenyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diphenyl disulfide
IUPAC Name: (phenyldisulfanyl)benzene
Molecular Formula: C12H10S2
SMILES: C1=CC=C(C=C1)SSC2=CC=CC=C2
Inchi: 1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H
Inchi Key: GUUVPOWQJOLRAS-UHFFFAOYSA-N
Cas No: 882-33-7

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: 13436
Zinc: ZINC1641089
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.34
Mass (g/mol) 218.022
Molar Refractivity 64.60
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings 2
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 12
Melting Point (°C) 62
Boiling Point (°C@760.00mm Hg) 310
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) 7.53
Fraction Csp3 0.00
LogP 4.486
iLOGP 2.82
XLOGP3 4.41
WLOGP 4.49
MLOGP 4.41
ESOL Log S -4.41
ESOL Solubility (mg/ml) 0.009
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.19
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.14
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) -4.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.691
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.89
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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