caffeine [1608]



caffeine


SMILES Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N

Chemical Properties

Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 0
Log P -1.029
Molecular weight (Da) 194.1
Stereochemistry info unspecified

Database connections

Structure pdb 5MZP 3RFM
Model (Boltz2) A1 A2A A2B A3
Ligand site mutations A1 A2A

Bioactivities

Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database
Receptor Activity Source
Protein Gene Species Family Class Type Min Avg Max Database

caffeine


Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Distribution across phases (no. indications)

Phase I 8
Phase II 20
Phase III 40
Phase IV 20

Database connections

Structure pdb 5MZP 3RFM
Model (Boltz2) A1 A2A A2B A3
Ligand site mutations A1 A2A

Sankey plot

Drug Information

Target Disease
Gene Protein Receptor family Ligand type Class Name Phase ICD11 ATC Association score