IMPPAT Phytochemical information: 
Quisqualic acid

Quisqualic acid
Summary

SMILES: OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N
InChI: InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
InChIKey: ASNFTDCKZKHJSW-REOHCLBHSA-N
DeepSMILES: OC=O)[C@H]Cnoc=O)[nH]c5=O)))))))N
Scaffold Graph/Node/Bond level: O=c1[nH]oc(=O)[nH]1
Scaffold Graph/Node level: OC1NOC(O)N1
Scaffold Graph level: CC1CCC(C)C1
Functional groups: CC(=O)O; CN; c=O; c[nH]c; con(c)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Small peptides
NP Classifier Class: Aminoacids
Synonymous chemical names:
quisqualic acid
External chemical identifiers:
CID:40539; ChEMBL:CHEMBL279956; ChEBI:8734; ZINC:ZINC000000897456; FDASRS:8OC22C1B99; SureChEMBL:SCHEMBL136819; MolPort-003-939-212
Chemical structure download


Quisqualic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 0
Log P RDKit 0
Topological polar surface area (Å2) RDKit
Number of hydrogen bond acceptors RDKit
Number of hydrogen bond donors RDKit
Number of carbon atoms RDKit
Number of heavy atoms RDKit
Number of heteroatoms RDKit
Number of nitrogen atoms RDKit
Number of sulfur atoms RDKit
Number of chiral carbon atoms RDKit
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit
Number of sp2 hybridized carbon atoms RDKit
Number of sp3 hybridized carbon atoms RDKit
Shape complexity RDKit
Number of rotatable bonds RDKit
Number of aliphatic carbocycles RDKit
Number of aliphatic heterocycles RDKit
Number of aliphatic rings RDKit
Number of aromatic carbocycles RDKit
Number of aromatic heterocycles RDKit
Number of aromatic rings RDKit
Total number of rings RDKit
Number of saturated carbocycles RDKit
Number of saturated heterocycles RDKit
Number of saturated rings RDKit
Number of Smallest Set of Smallest Rings (SSSR) RDKit


Quisqualic acid
Drug-likeness
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.4829


Quisqualic acid
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.22
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Quisqualic acid
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000256999FOLH1822
ENSP00000264357805
ENSP00000264426GRIA2966
ENSP00000282499GRIA4842
ENSP00000282753GRM1980
ENSP00000285900GRIA1822
ENSP00000306138GRM5974
ENSP00000382791GRIK1831
ENSP00000397026GRIK2977
ENSP00000432481NAALAD2800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.