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Methyl nicotinate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: Methyl nicotinate
IUPAC Name: methyl pyridine-3-carboxylate
Molecular Formula: C7H7NO2
SMILES: COC(=O)C1=CN=CC=C1
Inchi: 1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
Inchi Key: YNBADRVTZLEFNH-UHFFFAOYSA-N
Cas No: 93-60-7

Functional Group

Esters
Pyridine

Drug Likeness

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

Cross References

PubChem: 7151
Zinc: ZINC1706
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 137.14
Mass (g/mol) 137.048
Molar Refractivity 35.52
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 1
TPSA 39.19
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 38.00 to 43.00
Boiling Point (°C@760.00mm Hg) 209
Vapor Pressure (mmHg@25.00 °C) 0.208
Vapor Density (Air =1)
Fraction Csp3 0.14
LogP 0.868
iLOGP 1.61
XLOGP3 0.83
WLOGP 0.87
MLOGP 0.33
ESOL Log S -1.53
ESOL Solubility (mg/ml) 4.09
ESOL Solubility (mol/l) 0.03
ESOL Class: esol_class Very soluble
Ali Log S -1.24
Ali Solubility (mg/ml) 7.97
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -2.07
Silicos-IT Solubility (mg/ml) 1.16
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) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.5
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.033
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