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2-Mercaptomethylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Mercaptomethylpyrazine
IUPAC Name: pyrazin-2-ylmethanethiol
Molecular Formula: C5H6N2S
SMILES: C1=CN=C(C=N1)CS
Inchi: 1S/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
Inchi Key: VQFGDOHENLRPFB-UHFFFAOYSA-N
Cas No: 59021-02-2

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: 62145
Zinc: ZINC8100931
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.18
Mass (g/mol) 126.025
Molar Refractivity 34.93
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 64.58
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 94.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.134
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 0.906
iLOGP 1.01
XLOGP3 -0.07
WLOGP 0.75
MLOGP -0.51
ESOL Log S -1.07
ESOL Solubility (mg/ml) 10.8
ESOL Solubility (mol/l) 0.086
ESOL Class: esol_class Very soluble
Ali Log S -0.83
Ali Solubility (mg/ml) 18.5
Ali Solubility (mol/l) 0.15
Ali Class Very soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 0.94
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.126
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.393
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