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Dicyclohexyl disulfide

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Dicyclohexyl disulfide
IUPAC Name: (cyclohexyldisulfanyl)cyclohexane
Molecular Formula: C12H22S2
SMILES: C1CCC(CC1)SSC2CCCCC2
Inchi: 1S/C12H22S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h11-12H,1-10H2
Inchi Key: ODHAQPXNQDBHSH-UHFFFAOYSA-N
Cas No: 2550-40-5

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 17356
Zinc: ZINC2036063
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 230.43
Mass (g/mol) 230.116
Molar Refractivity 70.75
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings 2
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 162.00 to 163.00 @ 6.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.0004
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 5.033
iLOGP 3.34
XLOGP3 4.53
WLOGP 5.03
MLOGP 4.09
ESOL Log S -3.92
ESOL Solubility (mg/ml) 0.027
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.31
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.98
Silicos-IT Solubility (mg/ml) 0.24
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) -4.49
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.672
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.24
Carcinogenicity (Binary) 0
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