OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

5-Ethyl-2-methylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 5-Ethyl-2-methylpyridine
IUPAC Name: 5-ethyl-2-methylpyridine
Molecular Formula: C8H11N
SMILES: CCC1=CN=C(C=C1)C
Inchi: 1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
Inchi Key: NTSLROIKFLNUIJ-UHFFFAOYSA-N
Cas No: 104-90-5

Functional Group

Pyridine

Drug Likeness

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

Cross References

PubChem: 7728
Zinc: ZINC967331
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 121.18
Mass (g/mol) 121.089
Molar Refractivity 38.98
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -70.28
Boiling Point (°C@760.00mm Hg) 172.00 to 175.00
Vapor Pressure (mmHg@25.00 °C) 1.43
Vapor Density (Air =1) 4.2
Fraction Csp3 0.38
LogP 1.952
iLOGP 2.01
XLOGP3 2.05
WLOGP 1.95
MLOGP 1.48
ESOL Log S -2.31
ESOL Solubility (mg/ml) 0.593
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.95
Ali Solubility (mg/ml) 1.36
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.16
Silicos-IT Solubility (mg/ml) 0.08
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) -5.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.382
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.76
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