caffeine

Ligand Id: 407
Ligand name caffeine

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 58.44
Molecular weight 194.08
XLogP -0.63
No. Lipinski's rules broken 0

Molecular properties generated using the CDK


Classification
Compound class Natural product or derivative
Approved drug? Yes (source: FDA (no history prior to 1999))
DrugBank groups approved
IUPAC Name
1,3,7-trimethylpurine-2,6-dione
Synonyms
methyltheobromine
Database Links
BindingDB Ligand 10849
CAS Registry No. 58-08-2
ChEBI CHEBI:27732
ChEMBL Ligand CHEMBL113
DrugBank Ligand DB00201
Human Metabolome Database HMDB01847
PharmGKB Drug PA448710
PubChem CID 2519
RCSB PDB Ligand CFF
Search Google for chemical match using the InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RYYVLZVUVIJVGH
Wikipedia Caffeine
ZINC ZINC00001084
Comments
Caffeine is a central nervous system stimulant that causes increased alertness and agitation.