• Molecular NameTheobromine
  • SynonymNA
  • Weight180.167
  • Drugbank_IDDB01412
  • ACS_NO83-67-0
  • Show 3D model
  • LogP (experiment)-0.8
  • LogP (predicted, AB/LogP v2.0)-0.39
  • pkapKa<1, 10.0 (25°)
  • LogD (pH=7, predicted)-0.39
  • Solubility (experiment)0.328 mg/ml
  • LogS (predicted, ACD/Labs)(ph=7)-1.39
  • LogSw (predicted, AB/LogsW2.0)7.68
  • Sw (mg/ml) (predicted, ACD/Labs)7.27
  • No.of HBond Donors1
  • No.of HBond Acceptors6
  • No.of Rotatable Bonds0
  • TPSA67.23
  • StatusFDA approved
  • AdministrationN/A
  • PharmacologyIn modern medicine, theobromine is used as a vasodilator (a blood vessel widener), a diuretic (urination aid), and heart stimulant.
  • Absorption_valueN/A
  • Absorption (description)N/A
  • Caco_2N/A
  • BioavailabilityN/A
  • Protein bindingN/A
  • Volume of distribution (VD)0.5~1 L/kg
  • Blood/Plasma Partitioning ratio (D_blood)N/A
  • MetabollsmHepatic demethylation and oxidation
  • Half life8 h after a single dose, increased on chronic administration.
  • ExcretionRenal (10% unchanged, rest as metabolites)
  • Urinary ExcretionN/A
  • CleranceN/A
  • ToxicityN/A
  • LD50 (rat)N/A
  • LD50 (mouse)LD50=552.4 (intraperitoneal)