Ligand id: 407

Name: caffeine

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 0
Topological polar surface area 61.82
Molecular weight 194.08
XLogP 1.55
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

No information available.
Summary of Clinical Use
Used in the management of orthostatic hypotension, fatigue and for the short term treatment of apnea (due to a lack of respiratory effort) in premature infants.
Mechanism Of Action and Pharmacodynamic Effects
The mechanism(s) by which caffeine exerts its effects are not fully resolved, but appear to involve inhibition of cyclic nucleotide phosphodiesterases, antagonism of adenosine receptors, and modulation of intracellular calcium handling. The stimulatory effects of caffeine can be explained by antagonism of adenosine receptors and subsequent increase of neurotransmitter release, indeed blocking the adenosine A1 receptor in the heart leads to the sensation of an accelerated and pounding heartbeat experienced following caffeine intake.
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