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; CS(=O)(=O)O; CN
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:CID_25701; ChEMBL:CHEMBL1171434; ChEBI:CHEBI:21260; FDASRS:A3OGP4C37W; SureChEMBL:SCHEMBL44030; MolPort-000-002-652
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Cysteic Acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 169.16
Log P RDKit -1.71
Topological polar surface area (Å2) RDKit 117.69
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 3
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 7
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 3
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
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 0.432617
Cysteic Acid
ADME 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
Number of Brenk structural alerts SwissADME 1
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 - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000141ENSG00000120903CHRNA21135BindingDB
TAR_EXP_000133ENSG00000133019CHRM31131BindingDB
TAR_EXP_000142ENSG00000080644CHRNA31136BindingDB
TAR_EXP_000137ENSG00000184984CHRM51133BindingDB
TAR_EXP_000314ENSG00000038002AGA175BindingDB
TAR_EXP_000739ENSG00000148680HTR73363BindingDB
TAR_EXP_000738ENSG00000158748HTR63362BindingDB
TAR_EXP_001520ENSG00000108576SLC6A46532BindingDB
TAR_EXP_001519ENSG00000142319SLC6A36531BindingDB
TAR_EXP_001353ENSG00000134489HRH459340BindingDB
TAR_EXP_001003ENSG00000112038OPRM14988BindingDB
TAR_EXP_000144ENSG00000101204CHRNA41137BindingDB
TAR_EXP_001518ENSG00000103546SLC6A26530BindingDB
TAR_EXP_000325ENSG00000149295DRD21813BindingDB
TAR_EXP_000703ENSG00000196639HRH13269BindingDB
TAR_EXP_000704ENSG00000113749HRH23274BindingDB
TAR_EXP_000728ENSG00000135312HTR1B3351BindingDB
TAR_EXP_000729ENSG00000179546HTR1D3352BindingDB
TAR_EXP_000735ENSG00000166736HTR3A3359BindingDB
TAR_EXP_000239ENSG00000120907ADRA1A148BindingDB