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

Quinolinic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Quinolinic acid
IUPAC Name: pyridine-2,3-dicarboxylic acid
Molecular Formula: C7H5NO4
SMILES: C1=CC(=C(N=C1)C(=O)O)C(=O)O
Inchi: 1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Inchi Key: GJAWHXHKYYXBSV-UHFFFAOYSA-N
Cas No: 89-00-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 1066
Zinc: ZINC331671
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 167.12
Mass (g/mol) 167.022
Molar Refractivity 38.16
Net Charge -2
HBD 2
HBA 5
Rt Bonds 2
Rings 1
TPSA 87.49
Hetero Atoms 5
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 228.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.478
iLOGP 0.26
XLOGP3 0.24
WLOGP 0.48
MLOGP -1.47
ESOL Log S -1.27
ESOL Solubility (mg/ml) 9.07
ESOL Solubility (mol/l) 0.054
ESOL Class: esol_class Very soluble
Ali Log S -1.64
Ali Solubility (mg/ml) 3.85
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.77
Silicos-IT Solubility (mg/ml) 28.7
Silicos-IT Solubility (mol/l) 0.17
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.15
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.628
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.748
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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