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2-Ethylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethylpyridine
IUPAC Name: 2-ethylpyridine
Molecular Formula: C7H9N
SMILES: CCC1=CC=CC=N1
Inchi: 1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
Inchi Key: NRGGMCIBEHEAIL-UHFFFAOYSA-N
Cas No: 100-71-0

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: 7523
Zinc: ZINC8294956
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 107.15
Mass (g/mol) 107.073
Molar Refractivity 34.01
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -63.1
Boiling Point (°C@760.00mm Hg) 149.00 to 151.00
Vapor Pressure (mmHg@25.00 °C) 4.89
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.644
iLOGP 1.74
XLOGP3 1.69
WLOGP 1.64
MLOGP 1.15
ESOL Log S -2.06
ESOL Solubility (mg/ml) 0.937
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -1.58
Ali Solubility (mg/ml) 2.85
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.75
Silicos-IT Solubility (mg/ml) 0.19
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.356
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.965
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