OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-(Methylthio)pyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-(Methylthio)pyrazine
IUPAC Name: 2-methylsulfanylpyrazine
Molecular Formula: C5H5NOS
SMILES: CSC1=NC=CN=C1
Inchi: 1S/C5H6N2S/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
Inchi Key: KBPBOWBQRUXMFV-UHFFFAOYSA-N
Cas No: 21948-70-9

Functional Group

Pyrazine
Thiols

Drug Likeness

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

Cross References

PubChem: 519907
Zinc: ZINC156980
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 127.16
Mass (g/mol) 126.025
Molar Refractivity 32.31
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 58.20
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) 42.00 to 47.00
Boiling Point (°C@760.00mm Hg) 75.00 
Vapor Pressure (mmHg@25.00 °C) 0.161
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.198
iLOGP 1.57
XLOGP3 0.97
WLOGP 1.35
MLOGP -0.56
ESOL Log S -1.64
ESOL Solubility (mg/ml) 2.94
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -1.78
Ali Solubility (mg/ml) 2.11
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.59
Silicos-IT Solubility (mg/ml) 3.28
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.405
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.933
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