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2-Pyridinemethanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Pyridinemethanethiol
IUPAC Name: pyridin-2-ylmethanethiol
Molecular Formula: C10H16O
SMILES: C1=CC=NC(=C1)CS
Inchi: 1S/C6H7NS/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
Inchi Key: SJIIDWBFRZACDQ-UHFFFAOYSA-N
Cas No: 2044-73-7

Functional Group

Pyridine
Thiols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 256071
Zinc: ZINC4775643
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 125.03
Molar Refractivity 45.90
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 57.00 to 58.00 @ 0.60 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.306
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 1.511
iLOGP 2.27
XLOGP3 2.27
WLOGP 2.26
MLOGP 2.30
ESOL Log S -2.15
ESOL Solubility (mg/ml) 1.08
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 0.83
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.15
Silicos-IT Solubility (mg/ml) 1.08
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.211
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.73
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