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1,9-Nonanedithiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,9-Nonanedithiol
IUPAC Name: nonane-1,9-dithiol
Molecular Formula: C9H20S2
SMILES: C(CCCCS)CCCCS
Inchi: 1S/C9H20S2/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
Inchi Key: GJRCLMJHPWCJEI-UHFFFAOYSA-N
Cas No: 3489-28-9

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: 248488
Zinc: ZINC3860657
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.39
Mass (g/mol) 192.101
Molar Refractivity 61.23
Net Charge
HBD
HBA 0
Rt Bonds 8
Rings
TPSA 77.60
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -17.5
Boiling Point (°C@760.00mm Hg) 351.00 to 352.00
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1) 6.6
Fraction Csp3 1.00
LogP 3.577
iLOGP 2.92
XLOGP3 3.86
WLOGP 3.58
MLOGP 3.61
ESOL Log S -2.94
ESOL Solubility (mg/ml) 0.223
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -5.19
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.75
Silicos-IT Solubility (mg/ml) 0.03
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) -4.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.08
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.934
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