CAFFEINE

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Synonyms
Status
Molecule Category Free-form
ATC D11AX26 N06BC01
UNII 3G6A5W338E
EPA CompTox DTXSID0020232

Structure

InChI Key RYYVLZVUVIJVGH-UHFFFAOYSA-N
Smiles Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10N4O2
Molecular Weight 194.19
AlogP -1.03
Hydrogen Bond Acceptor 6.0
Polar Surface Area 61.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 14.0

Pharmacology

Mechanism of Action Action Reference
Adenosine receptor antagonist ANTAGONIST FDA PubMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 16-33
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 9.7
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- - - - 9-58
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -1.8-103.59
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 9.7
Cricetulus griseus
- - - - 90.35-103.59
Homo sapiens
- - - - -1.8-33
Rattus norvegicus
- - - - 14-80

Related Entries

Cross References

Resources Reference
ChEBI 27732
ChEMBL CHEMBL113
DrugBank DB00201
DrugCentral 463
FDA SRS 3G6A5W338E
Human Metabolome Database HMDB0001847
Guide to Pharmacology 407
KEGG C07481
PDB CFF
PharmGKB PA448710
PubChem 2519
SureChEMBL SCHEMBL5671
ZINC ZINC000000001084
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