acetylcysteine   

GtoPdb Ligand ID: 10945

Synonyms: Ilube® (eye drops) | N-A-C Sustain® | N-Acetyl-cysteine | N-Acetyl-L-cysteine | NAC | Parvolex®
acetylcysteine is an approved drug (FDA (1963), UK (1992))
Compound class: Synthetic organic
Comment: Acetylcysteine is a prodrug for L-cysteine synthesis, and L-cysteine is a precursor to the biologic antioxidant glutathione. Hence adminstration of acetylcysteine replenishes glutathione stores.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 105.2
Molecular weight 163.03
XLogP -0.13
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES SC[C@@H](C(=O)O)NC(=O)C
Isomeric SMILES SC[C@@H](C(=O)O)NC(=O)C
InChI InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
InChI Key PWKSKIMOESPYIA-BYPYZUCNSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1963), UK (1992))
IUPAC Name
(2R)-2-acetamido-3-sulfanylpropanoic acid
International Nonproprietary Names
INN number INN
1535 acetylcysteine
Synonyms
Ilube® (eye drops) | N-A-C Sustain® | N-Acetyl-cysteine | N-Acetyl-L-cysteine | NAC | Parvolex®
Database Links
BindingDB Ligand 50420190
CAS Registry No. 616-91-1 (source: WHO INN record)
ChEMBL Ligand CHEMBL600
DrugBank Ligand DB06151
GtoPdb PubChem SID 405560386
PubChem CID 12035
RCSB PDB Ligand SC2, 1ZT
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