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Nicotinic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Nicotinic acid
IUPAC Name: pyridine-3-carboxylic acid
Molecular Formula: C6H5NO2
SMILES: C1=CC(=CN=C1)C(=O)O
Inchi: 1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Inchi Key: PVNIIMVLHYAWGP-UHFFFAOYSA-N
Cas No: 59-67-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 938
Zinc: ZINC1795
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 123.11
Mass (g/mol) 123.032
Molar Refractivity 31.20
Net Charge -1
HBD 1
HBA 3
Rt Bonds 1
Rings 1
TPSA 50.19
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 236.00 to 238.00
Boiling Point (°C@760.00mm Hg) 292.47
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.78
iLOGP 0.86
XLOGP3 0.36
WLOGP 0.78
MLOGP -1.13
ESOL Log S -1.26
ESOL Solubility (mg/ml) 6.81
ESOL Solubility (mol/l) 0.055
ESOL Class: esol_class Very soluble
Ali Log S -0.98
Ali Solubility (mg/ml) 12.9
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw -1.35
Silicos-IT Solubility (mg/ml) 5.46
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.80
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.499
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.872
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