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Pyrazineethanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Pyrazineethanethiol
IUPAC Name: 2-pyrazin-2-ylethanethiol
Molecular Formula: C6H8N2S
SMILES: C1=CN=C(C=N1)CCS
Inchi: 1S/C6H8N2S/c9-4-1-6-5-7-2-3-8-6/h2-3,5,9H,1,4H2
Inchi Key: QKVWBAMZPUHCMO-UHFFFAOYSA-N
Cas No: 35250-53-4

Functional Group

Pyrazine

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 61945
Zinc: ZINC4802601
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.21
Mass (g/mol) 140.041
Molar Refractivity 39.73
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 64.58
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 278.00 to 280.00
Vapor Pressure (mmHg@25.00 °C) 0.057
Vapor Density (Air =1) 4.8
Fraction Csp3 0.33
LogP 0.949
iLOGP 1.34
XLOGP3 0.44
WLOGP 0.95
MLOGP -0.14
ESOL Log S -1.35
ESOL Solubility (mg/ml) 6.29
ESOL Solubility (mol/l) 0.045
ESOL Class: esol_class Very soluble
Ali Log S -1.36
Ali Solubility (mg/ml) 6.06
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.54
Silicos-IT Solubility (mg/ml) 0.4
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.228
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.207
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