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1,8-Octanedithiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,8-Octanedithiol
IUPAC Name: octane-1,8-dithiol
Molecular Formula: C8H18S2
SMILES: C(CCCCS)CCCS
Inchi: 1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
Inchi Key: PGTWZHXOSWQKCY-UHFFFAOYSA-N
Cas No: 1191-62-4

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 14493
Zinc: ZINC12358644
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.36
Mass (g/mol) 178.085
Molar Refractivity 56.43
Net Charge
HBD
HBA 0
Rt Bonds 7
Rings
TPSA 77.60
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 0.9
Boiling Point (°C@760.00mm Hg) 269.00 to 270.00
Vapor Pressure (mmHg@25.00 °C) 0.012
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.187
iLOGP 2.72
XLOGP3 3.31
WLOGP 3.19
MLOGP 3.29
ESOL Log S -2.57
ESOL Solubility (mg/ml) 0.481
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -4.62
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.34
Silicos-IT Solubility (mg/ml) 0.08
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) -5.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.066
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.889
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