General Information of Drug (ID: DMKBJWP)

Drug Name
Caffeine
Synonyms
CFF; Cafamil; Cafecon; Cafeina; Cafeine; Caffedrine; Caffein; Caffeina; Caffenium; Caffine; Cafipel; Coffein; Coffeine; Coffeinum; DHCplus; Dasin; Dexitac; Diurex; Durvitan; Enerjets; Ercatab; Guaranine; Hycomine; Kofein; Koffein; Mateina; Methyltheobromide; Methyltheobromine; Miudol; Nodaca; Organex; Percutafeine; Phensal; Stim; Teina; Thein; Theine; Tirend; Vivarin; Anacin Maximum Strength; Anhydrous caffeine; Caffedrine Caplets; Caffeina [Italian]; Caffeine Pure; Caffeine solution; Coffein [German]; Coffeinum N; Coffeinum Purrum; Component of Cafergot; DHC Plus; Dexitac Stay Alert Stimulant; Eldiatric C; GlaxoSmithKline Brand of Caffeine; Hycomine Compound; Keep Alert; Kofein [Czech]; Koffein [German]; Merck dura Brand of Caffeine; Methylxanthine theophylline; Midol Maximum Strength; Monomethyl derivative of Theophylline; Natural Caffeinum; Nix Nap; No Doz; Nodoz Maximum Strength Caplets; Passauer Brand of Caffeine; Percoffedrinol N; Pierre Fabre Brand of Caffeine; Quick Pep; Republic Drug Brand of Caffeine; Seid Brand of Caffeine; Theobromine Me; Theophylline Me; C 0750; Propoxyphene Compound 65; SK 65 Compound; TNP00310; Thompson Brand 1 of Caffeine; Thompson Brand 2 of Caffeine; Alert-pep; Anhydrous caffeine (JP15); Anhydrous caffeine (TN); Berlin-Chemie Brand of Caffeine; Bristol-Myers Squibb Brand of Caffeine; Cafcit (TN); Caffeine (USP); Caffeine (natural); Caffeine [BAN:JAN]; Caffeine, Monohydrate; Caffeine, anhydrous; Caffeine, synthetic; No-Doz; Pep-Back; Propoxyphene Compound-65; Quick-Pep; Refresh'n; SK-65 Compound; Tri-Aqua; Ultra Pep-Back; Wake-Up; CU-01000012617-3; P-A-C Analgesic Tablets; Theophylline, 7-methyl; Xanthine, 1,3,7-trimethyl; 1,3,7-Trimethyl-2,6-dioxopurine; 1,3,7-Trimethylpurine-2,6-dione; 1,3,7-Trimethylxanthine; 1-3-7-TRIMETHYLXANTHINE; 1-methyltheobromine; 3,7-dihydro-1,3,7-trimethyl-1H-purine; 7-Methyltheophylline
Indication
Disease Entry ICD 11 Status REF
Orthostatic hypotension BA21 Approved [1], [2]
Therapeutic Class
Antihypertensive Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 194.19
Topological Polar Surface Area (xlogp) -0.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [3]
Bioavailability
98% of drug becomes completely available to its intended biological destination(s) [4]
Clearance
The drug present in the plasma can be removed from the body at the rate of 1.4 mL/min/kg [5]
Elimination
1% of drug is excreted from urine in the unchanged form [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 4.9 hours [5]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 51.7719 micromolar/kg/day [6]
Unbound Fraction
The unbound fraction of drug in plasma is 0.64% [5]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.63 L/kg [5]
Water Solubility
The ability of drug to dissolve in water is measured as 21.5 mg/mL [3]
Chemical Identifiers
Formula
C8H10N4O2
IUPAC Name
1,3,7-trimethylpurine-2,6-dione
Canonical SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2519
ChEBI ID
CHEBI:27732
CAS Number
58-08-2
DrugBank ID
DB00201
TTD ID
D0B3HD
VARIDT ID
DR00593
INTEDE ID
DR0257
ACDINA ID
D00088

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Antagonist [7], [8]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Antagonist [7], [8]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [9]
Cytochrome P450 2E1 (CYP2E1) DEVDYN7 CP2E1_HUMAN Substrate [10]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [11]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [12]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [13]
Cytochrome P450 1B1 (CYP1B1) DE9QHP6 CP1B1_HUMAN Substrate [14]
Cytochrome P450 2C8 (CYP2C8) DES5XRU CP2C8_HUMAN Substrate [15]
RNA cytidine acetyltransferase (hALP) DEZV4AP NAT10_HUMAN Substrate [16]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Orthostatic hypotension
ICD Disease Classification BA21
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
RNA cytidine acetyltransferase (hALP) DME NAT10 1.35E-01 -1.66E-01 -5.82E-01
Cytochrome P450 2E1 (CYP2E1) DME CYP2E1 7.75E-01 -1.76E-01 -6.23E-01
Cytochrome P450 2C8 (CYP2C8) DME CYP2C8 9.78E-01 -3.38E-03 -5.71E-02
Cytochrome P450 1A2 (CYP1A2) DME CYP1A2 9.96E-01 -7.53E-02 -5.68E-01
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 7.95E-01 -7.47E-02 -2.45E-01
Cytochrome P450 1B1 (CYP1B1) DME CYP1B1 6.91E-03 2.71E-01 1.34E+00
Cytochrome P450 2C9 (CYP2C9) DME CYP2C9 9.09E-01 -9.26E-02 -3.68E-01
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 9.85E-01 2.24E-02 7.33E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Caffeine (Comorbidity)
DDI Drug Name DDI Drug ID Severity Mechanism Comorbidity REF
Obeticholic acid DM3Q1SM Moderate Decreased metabolism of Caffeine caused by Obeticholic acid mediated inhibition of CYP450 enzyme. Autoimmune liver disease [DB96] [100]
Ciprofloxacin XR DM2NLS9 Moderate Decreased metabolism of Caffeine caused by Ciprofloxacin XR mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [101]
Norfloxacin DMIZ6W2 Moderate Decreased metabolism of Caffeine caused by Norfloxacin mediated inhibition of CYP450 enzyme. Bacterial infection [1A00-1C4Z] [101]
Grepafloxacin DMGLX0T Moderate Decreased metabolism of Caffeine caused by Grepafloxacin mediated inhibition of CYP450 enzyme. Bronchitis [CA20] [101]
Ropivacaine DMSPJG2 Minor Increased plasma concentrations of Caffeine and Ropivacaine due to competitive inhibition of the same metabolic pathway. Corneal disease [9A76-9A78] [102]
Osilodrostat DMIJC9X Moderate Decreased metabolism of Caffeine caused by Osilodrostat mediated inhibition of CYP450 enzyme. Cushing syndrome [5A70] [103]
Duloxetine DM9BI7M Moderate Decreased metabolism of Caffeine caused by Duloxetine mediated inhibition of CYP450 enzyme. Depression [6A70-6A7Z] [104]
Esketamine DMVU687 Major Additive hypertensive effects by the combination of Caffeine and Esketamine. Depression [6A70-6A7Z] [105]
PMID28870136-Compound-48 DMPIM9L Moderate Decreased metabolism of Caffeine caused by PMID28870136-Compound-48 mediated inhibition of CYP450 enzyme. Discovery agent [N.A.] [106]
Stiripentol DMMSDOY Moderate Decreased metabolism of Caffeine caused by Stiripentol mediated inhibition of CYP450 enzyme. Epilepsy/seizure [8A61-8A6Z] [107]
Cimetidine DMH61ZB Minor Decreased metabolism of Caffeine caused by Cimetidine mediated inhibition of CYP450 enzyme. Gastro-oesophageal reflux disease [DA22] [108]
Cycloserine DMT1I52 Moderate Additive CNS depression effects by the combination of Caffeine and Cycloserine. HIV-infected patients with tuberculosis [1B10-1B14] [109]
Teriflunomide DMQ2FKJ Moderate Increased metabolism of Caffeine caused by Teriflunomide mediated induction of CYP450 enzyme. Hyper-lipoproteinaemia [5C80] [105]
Givosiran DM5PFIJ Moderate Decreased metabolism of Caffeine caused by Givosiran mediated inhibition of CYP450 enzyme. Inborn porphyrin/heme metabolism error [5C58] [110]
Ramelteon DM7IW9J Moderate Decreased metabolism of Caffeine caused by Ramelteon mediated inhibition of CYP450 enzyme. Insomnia [7A00-7A0Z] [111]
Melatonin DMKWFBT Minor Decreased metabolism of Caffeine caused by Melatonin mediated inhibition of CYP450 enzyme. Insomnia [7A00-7A0Z] [112]
Alosetron DML2A03 Moderate Decreased metabolism of Caffeine caused by Alosetron mediated inhibition of CYP450 enzyme. Irritable bowel syndrome [DD91] [113]
Osimertinib DMRJLAT Moderate Increased metabolism of Caffeine caused by Osimertinib mediated induction of CYP450 enzyme. Lung cancer [2C25] [114]
Capmatinib DMYCXKL Moderate Decreased metabolism of Caffeine caused by Capmatinib mediated inhibition of CYP450 enzyme. Lung cancer [2C25] [115]
Vemurafenib DM62UG5 Moderate Decreased metabolism of Caffeine caused by Vemurafenib mediated inhibition of CYP450 enzyme. Melanoma [2C30] [116]
Exjade DMHPRWG Moderate Decreased metabolism of Caffeine caused by Exjade mediated inhibition of CYP450 enzyme. Mineral absorption/transport disorder [5C64] [117]
Riluzole DMECBWN Minor Decreased metabolism of Caffeine caused by Riluzole mediated inhibition of CYP450 enzyme. Motor neuron disease [8B60] [118]
Olaparib DM8QB1D Moderate Increased metabolism of Caffeine caused by Olaparib mediated induction of CYP450 enzyme. Ovarian cancer [2C73] [105]
Rucaparib DM9PVX8 Moderate Decreased metabolism of Caffeine caused by Rucaparib mediated inhibition of CYP450 enzyme. Ovarian cancer [2C73] [119]
Thiabendazole DM7YCK3 Moderate Decreased metabolism of Caffeine caused by Thiabendazole mediated inhibition of CYP450 enzyme. Parasitic worm infestation [1F90] [120]
Rasagiline DM3WKQ4 Moderate Decreased metabolism of Caffeine caused by Rasagiline mediated inhibition of CYP450 enzyme. Parkinsonism [8A00] [105]
Ropinirole DMA6S1D Moderate Decreased metabolism of Caffeine caused by Ropinirole mediated inhibition of CYP450 enzyme. Parkinsonism [8A00] [121]
Abametapir DM2RX0I Moderate Decreased metabolism of Caffeine caused by Abametapir mediated inhibition of CYP450 enzyme. Pediculosis [1G00] [122]
Pimozide DMW83TP Moderate Decreased metabolism of Caffeine caused by Pimozide mediated inhibition of CYP450 enzyme. Schizophrenia [6A20] [123]
Disulfiram DMCL2OK Minor Decreased metabolism of Caffeine caused by Disulfiram mediated inhibition of CYP450 enzyme. Substance abuse [6C40] [124]
Anagrelide DMSQ8MD Moderate Decreased metabolism of Caffeine caused by Anagrelide mediated inhibition of CYP450 enzyme. Thrombocytosis [3B63] [105]
Tizanidine DMR2IQ4 Major Decreased metabolism of Caffeine caused by Tizanidine mediated inhibition of CYP450 enzyme. Tonus and reflex abnormality [MB47] [125]
Nalidixic acid DMRM0JV Moderate Decreased metabolism of Caffeine caused by Nalidixic acid mediated inhibition of CYP450 enzyme. Urinary tract infection [GC08] [101]
Enoxacin DMYTE6L Moderate Decreased metabolism of Caffeine caused by Enoxacin mediated inhibition of CYP450 enzyme. Urinary tract infection [GC08] [101]
⏷ Show the Full List of 34 DDI Information of This Drug

Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG
DIG Name DIG ID PubChem CID Functional Classification
Allura red AC dye E00338 33258 Colorant
Benzoic acid E00009 243 Antimicrobial preservative
Calcium carbonate E00198 10112 Binding agent; Buffering agent; Diluent; Opacifying agent
D&C red no. 27 E00381 83511 Colorant
Ethyl vanillin E00178 8467 Flavoring agent
FD&C blue no. 1 E00263 19700 Colorant
FD&C blue no. 2 E00446 2723854 Colorant
Quinoline yellow WS E00309 24671 Colorant
Sodium lauryl sulfate E00464 3423265 Emulsifying agent; Modified-release agent; Penetration agent; Solubilizing agent; Surfactant; lubricant
Stearic acid E00079 5281 Emulsifying agent; Solubilizing agent; Viscosity-controlling agent; lubricant
Sunset yellow FCF E00255 17730 Colorant
Taurine E00047 1123 Buffering agent
Vanillin E00049 1183 Flavoring agent
Beta-D-lactose E00099 6134 Diluent; Dry powder inhaler carrier; Lyophilization aid
Brushite E00392 104805 Diluent
Calcium hydrogenphosphate E00294 24441 Diluent
Calcium stearate E00244 15324 lubricant
Calcium sulfate dihydrate E00315 24928 Desiccant; Diluent
Carmellose sodium E00625 Not Available Disintegrant
Dextrin E00359 62698 Binding agent; Diluent; Microencapsulating agent; Stiffening agent; Suspending agent; Viscosity-controlling agent
Hypromellose E00634 Not Available Coating agent
Magnesium silicate E00596 72941442 Anticaking agent; Glidant; Lubricant
Magnesium stearate E00208 11177 lubricant
Polyethylene glycol 1000 E00647 Not Available Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Polyethylene glycol 300 E00651 Not Available Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Polyethylene glycol 400 E00653 Not Available Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Polyethylene glycol 6000 E00655 Not Available Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Polysorbate 20 E00664 Not Available Dispersing agent; Emollient; Emulsifying agent; Plasticizing agent; Solubilizing agent; Surfactant; Suspending agent
Polysorbate 80 E00665 Not Available Dispersing agent; Emollient; Emulsifying agent; Plasticizing agent; Solubilizing agent; Surfactant; Suspending agent
Povidone E00667 Not Available Binding agent; Coating agent; Disintegrant; Film/membrane-forming agent; Solubilizing agent; Suspending agent
Propylene glycol E00040 1030 Antimicrobial preservative; Humectant; Plasticizing agent; Solvent
Saccharose E00091 5988 Binding agent; Coating agent; Cryoprotectant; Diluent; Flavoring agent; Suspending agent; Viscosity-controlling agent
Silicon dioxide E00670 Not Available Anticaking agent; Opacifying agent; Viscosity-controlling agent
Sorbitan monolaurate E00508 11046239 Dispersing agent; Emulsifying agent; Solubilizing agent; Surfactant; Suspending agent; Vaccine adjuvant
Titanium dioxide E00322 26042 Coating agent; Colorant; Opacifying agent
Triacetin E00080 5541 Humectant; Plasticizing agent; Solvent
⏷ Show the Full List of 36 Pharmaceutical Excipients of This Drug
Pharmaceutical Formulation
Formulation Name Drug Dosage Dosage Form Route
Caffeine 100 mg tablet 100 mg Oral Tablet Oral
Caffeine 200 mg tablet 200 mg Oral Tablet Oral
Jump to Detail Pharmaceutical Formulation Page of This Drug

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