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Ethyl nicotinate

Odors

Receptor Interaction

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

General Information

Common Name: Ethyl nicotinate
IUPAC Name: ethyl pyridine-3-carboxylate
Molecular Formula: C8H9NO2
SMILES: CCOC(=O)C1=CN=CC=C1
Inchi: 1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
Inchi Key: XBLVHTDFJBKJLG-UHFFFAOYSA-N
Cas No: 614-18-6

Functional Group

Esters
Pyridine

Drug Likeness

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

Cross References

PubChem: 69188
Zinc: ZINC391815
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 151.16
Mass (g/mol) 151.063
Molar Refractivity 40.32
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 1
TPSA 39.19
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 9.00 to 11.00
Boiling Point (°C@760.00mm Hg) 223.00 to 225.00
Vapor Pressure (mmHg@25.00 °C) 0.0934
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 1.258
iLOGP 1.87
XLOGP3 1.32
WLOGP 1.26
MLOGP 0.66
ESOL Log S -1.81
ESOL Solubility (mg/ml) 2.32
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -1.74
Ali Solubility (mg/ml) 2.73
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.49
Silicos-IT Solubility (mg/ml) 0.49
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) -6.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.739
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.52
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