IMPPAT Phytochemical information: 
Cysteic Acid

Cysteic Acid
Summary

SMILES: OC(=O)C(CS(=O)(=O)O)N
InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)
InChIKey: XVOYSCVBGLVSOL-UHFFFAOYSA-N
DeepSMILES: OC=O)CCS=O)=O)O)))N
Functional groups: CC(=O)O; CN; CS(=O)(=O)O
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:
cysteic acid
External chemical identifiers:
CID:25701; ChEMBL:CHEMBL1171434; ChEBI:21260; FDASRS:A3OGP4C37W; SureChEMBL:SCHEMBL44030; MolPort-000-002-652
Chemical structure download


Cysteic 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


Cysteic 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 3
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 0.4326


Cysteic Acid
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -10.51
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
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


Cysteic Acid
Phytochemical - Predicted human target protein associations
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000215909LGALS1794
ENSP00000216267BRD1800
ENSP00000231188GRM6800
ENSP00000234389GRIN3B800
ENSP00000237014TTR795
ENSP00000237289TNFAIP3800
ENSP00000240617PLBD1794
ENSP00000245206GOT2900
ENSP00000245960CDC25B958
ENSP00000256104FABP4794
ENSP00000259271GAD2900
ENSP00000260970PPIG800
ENSP00000262895GRIK5800
ENSP00000263269GRIN2D800
ENSP00000264357800
ENSP00000264426GRIA2800
ENSP00000265462PRDX5752
ENSP00000267085CSAD913
ENSP00000270142SOD1800
ENSP00000272902SUMF1800
ENSP00000279593800
ENSP00000280800PLBD2795
ENSP00000282020GRID2800
ENSP00000282412PPM1B800
ENSP00000282499GRIA4800
ENSP00000282753GRM1800
ENSP00000285900GRIA1800
ENSP00000288022PDF936
ENSP00000293190GRIN2C800
ENSP00000296257SENP2704
ENSP00000306138GRM5800
ENSP00000308176BTK800
ENSP00000311032CASP3800
ENSP00000319664NUDC800
ENSP00000322991BCAT2800
ENSP00000330148GRID1800
ENSP00000332549GRIN2A800
ENSP00000343745DICER1847
ENSP00000344173GRM8800
ENSP00000345344CTSL958
ENSP00000346103GPX4773
ENSP00000350348GRM7800
ENSP00000350928GAD1920
ENSP00000355155GRIN3A800
ENSP00000355316GRM3800
ENSP00000356022SOD2778
ENSP00000356958NR1I3800
ENSP00000359539GOT1900
ENSP00000360569SCP2752
ENSP00000360608GRIN1800
ENSP00000360683PTPN1958
ENSP00000362183GRIK3800
ENSP00000363296GRM4800
ENSP00000367196GLIPR2958
ENSP00000378307PBRM1800
ENSP00000378492GRM2800
ENSP00000382791GRIK1800
ENSP00000394791SENP1704
ENSP00000397026GRIK2800
ENSP00000404063GRIK4800
ENSP00000431116701
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.