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2-Methoxypyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methoxypyridine
IUPAC Name: 2-methoxypyridine
Molecular Formula: C6H7NO
SMILES: COC1=CC=CC=N1
Inchi: 1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3
Inchi Key: IWTFOFMTUOBLHG-UHFFFAOYSA-N
Cas No: 1628-89-3

Functional Group

Ethers
Pyridine

Drug Likeness

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

Cross References

PubChem: 74201
Zinc: ZINC391193
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 109.13
Mass (g/mol) 109.053
Molar Refractivity 30.73
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 22.12
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 142.00 to 144.00
Vapor Pressure (mmHg@25.00 °C) 7.114
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.09
iLOGP 1.40
XLOGP3 1.34
WLOGP 1.09
MLOGP 0.54
ESOL Log S -1.85
ESOL Solubility (mg/ml) 1.54
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -1.41
Ali Solubility (mg/ml) 4.28
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -2.09
Silicos-IT Solubility (mg/ml) 0.89
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) -6.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.361
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.822
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