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Pyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: very high
Threshold: 0.01 mg/cu m (odor low); 15.00 mg/cu m (odor high)

General Information

Common Name: Pyridine
IUPAC Name: pyridine
Molecular Formula: C5H5N
SMILES: C1=CC=NC=C1
Inchi: 1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
Inchi Key: JUJWROOIHBZHMG-UHFFFAOYSA-N
Cas No: 110-86-1

Functional Group

Pyridine

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 1049
Zinc: ZINC895354
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 79.10
Mass (g/mol) 79.042
Molar Refractivity 24.24
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 6
Melting Point (°C) -42.00 to -41.00
Boiling Point (°C@760.00mm Hg) 115.00 to 116.00
Vapor Pressure (mmHg@25.00 °C) 22.778999
Vapor Density (Air =1) 2.72
Fraction Csp3 0.00
LogP 1.082
iLOGP 1.32
XLOGP3 0.65
WLOGP 1.08
MLOGP 0.41
ESOL Log S -1.48
ESOL Solubility (mg/ml) 2.62
ESOL Solubility (mol/l) 0.033
ESOL Class: esol_class Very soluble
Ali Log S -0.50
Ali Solubility (mg/ml) 25.2
Ali Solubility (mol/l) 0.32
Ali Class Very soluble
Silicos-IT LogSw -1.90
Silicos-IT Solubility (mg/ml) 0.99
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) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.137
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.903
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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