Caféine

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caffeine

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Caffeine

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Caffeine

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Caffeine

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Caféine

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Caffeine

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Caffeine

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Caffeine

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SMILES:CN1C=NC2=C1C(=O)N(C)C(=O)N2C

InChI:InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChI key:RYYVLZVUVIJVGH-UHFFFAOYSA-N

Synonyms: Cafamil,1,3,7-Trimethyl-2,6-dioxopurine,CAFFEINE COMPONENT OF FEMCET,SYNALGOS-DC COMPONENT CAFFEINE, Coffeinum N,caffeine (1,3,7-trimethylxanthine),L000155,Kofein [Czech],DivK1c_000730,Caffedrine,CAFFEINE [FHFI],cafeine,Caffeine, certified reference material, TraceCERT(R),NCGC00090699-02,Tox21_300010, Caffeine (USP), Cafcit (TN),Anhydrous caffeine,ORPHENGESIC COMPONENT CAFFEINE,Probes1_000150, GlaxoSmithKline Brand of Caffeine, Kofein [Czech],HMS1920I09,SCHEMBL5671,Caffeine melting point standard, United States Pharmacopeia (USP) Reference Standard,1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione,MLS001056714,A.S.A. and Codeine Compound,SYNALGOS-DC-A COMPONENT CAFFEINE,CHEBI:27732, No Doz,Miudol,FEMCET COMPONENT CAFFEINE, Berlin-Chemie Brand of Caffeine,NCGC00015208-03,NCGC00015208-17,NoDoz Caplets and Chewable Tablets,Caffeine, powder, ReagentPlus(R),NCGC00015208-02,CAFFEINE ANHYDROUS,Mettler-Toledo Calibration substance ME 18872, Caffeine, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC), Alert-pep,CAFFEINUM [HPUS],Mateina,CAFFEINE(3-METHYL-13C),STK177283,THEOPHYLLINE IMPURITY A [EP IMPURITY],EC 200-362-1,Dexitac,1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine,Caffeine, anhydrous,Propoxyphene Compound 65,DB00201,CAFFEINE COMPONENT OF FIORINAL,NCGC00090699-05,1l7x,KBio2_001781,NCGC00015208-04, Xanthine, 1,3,7-trimethyl,1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione,CAFFEINE [FCC], Caffenium,NCGC00015208-15,Cafecon,Caffeine, purum, anhydrous, >=99.0% (HPLC),1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-,component of P-A-C Compound (Salt/Mix), Enerjets,N2379,Stim, Anacin Maximum Strength,Anacin,HMS502E12,1l5q,Coffeine,1,3,7-Trimethylxantine,DSSTox_CID_232,CAFFEINE COMPONENT OF ORPHENGESIC FORTE,CAS-58-08-2, DHCplus,SPBio_001222,Xanthine, 1,3,7-trimethyl,CAFFEINE [WHO-DD], 3,7-dihydro-1,3,7-trimethyl-1H-purine,KBio2_006917, Nix Nap,Coffeinum, Quick Pep,3g6m,NCGC00015208-16,NCGC00090699-08, Component of Cafergot, Keep Alert,Anhydrous caffeine (JP17),NCGC00015208-05,NCGC00090699-07, Caffeine (natural),Caffein,Lopac-C-0750,1,7-Trimethyl-2,6-dioxopurine, Cafeina,CAFFEINE COMPONENT OF SYNALGOS-DC-A, Caffedrine,Caffeine (USP),DIMENHYDRINATE IMPURITY C, Propoxyphene Compound 65,ACon1_000085,AS-15340, Passauer Brand of Caffeine,No-Doz,Pharmakon1600-01500155,PMID28870136-Compound-52, 1,3,7-Trimethylxanthine,Spectrum2_001261, TNP00310,Koffein,Caffeine, PharmaGrade, EP, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production,HMS3372J18, Wake-Up,NCGC00090699-09, Kofein,NCGC00259234-01,CAFFEINE COMPONENT OF MEDIGESIC PLUS, CU-01000012617-3,TREZIX COMPONENT CAFFEINE,Durvitan, Dexitac Stay Alert Stimulant,KBioSS_001781,3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion,Vivarin, C 0750,NCGC00090699-01, Thompson Brand 1 of Caffeine,Alert-pep,CAFFEINE COMPONENT OF ORPHENGESIC, Caffeine, synthetic,Respia (TN),HMS3715D13,teina,BSPBio_001921, Ultra Pep-Back,NCGC00015208-11,NCGC00015208-20,Bio1_000473,CAFFEINE COMPONENT OF NORGESIC,P-A-C Analgesic Tablets,N1379,ANHYDROUS CAFFEINE [JAN],3,7-dihydro-1,3,7-trimethyl-1H-purine (9CI),NCGC00015208-08,Cafamil,CAFFEINE-D3,CAFFEINE [ORANGE BOOK],Coffein,NCGC00015208-29, Theophylline, 7-methyl,CAFFEINE [USP-RS],1gfz,Caffeine, British Pharmacopoeia (BP) Reference Standard,PDSP1_001016,Spectrum4_001782,58-08-2,EXCEDRIN COMPONENT CAFFEINE, Caffeine solution,Caffeinum,NCGC00090699-06,Cafergot (Salt/Mix),DARVON COMPOUND COMPONENT CAFFEINE,SK 65 Compound,NCGC00254057-01,Theophylline Me,KBio1_000730,Caffeine, SAJ special grade, >=98.5%, Durvitan, Eldiatric C,IDI1_000730,component of A.S.A. Compound (Salt/Mix),HMS3435F10,SDCCGMLS-0064595.P001,ORPHENGESIC FORTE COMPONENT CAFFEINE,HB2846,DIMENHYDRINATE IMPURITY C [EP IMPURITY], SK 65 Compound,Theobromine Me,CAFERGOT COMPONENT CAFFEINE, Theophylline Me,INVAGESIC COMPONENT CAFFEINE,1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione #,MLS001066409,CAFFEINE [VANDF],HMS2232M13,bmse000206,Theine, methyltheobromine,AC-12774,SMR000326667,Caffeine hydrous,LANORINAL COMPONENT CAFFEINE, Organex, Quick-Pep,Caffeine 100 microg/mL in Methanol,CAFFEINE [MI], Coffein,BIM-0050216.0001, Dexitac,7-methyl Theophylline,1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione,3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione,KBioGR_002325, Caffein,CFF,SPECTRUM1500155,Caffeine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material,CAFFEINE COMPONENT OF CAFERGOT,Caffeine 2000 microg/mL in Water:Methanol (81:19 g/g),Monohydrate Caffeine,Caffeine melting point standard,DB-023002, Methylxanthine theophylline,Methyltheobromide,2a3b,1-methyl-Theobromine,Spectrum_001301,Tri-Aqua, Nodoz Maximum Strength Caplets,95789-13-2,FT-0664195, Bristol-Myers Squibb Brand of Caffeine,Theine, Nodaca,Organex,NCGC00015208-07,Nix Nap,Caffeine, BioXtra,AI3-20154,BRD-K02404261-001-07-6, Caffeine, anhydrous,Caffeine Melting Point Standard, Pharmaceutical Secondary Standard; Certified Reference Material,CAFFEINE [INCI],NINDS_000730,NORGESIC COMPONENT CAFFEINE,C8H10N4O2,1,3,7-Trimethylxanthine, Hycomine Compound,Caffeina [Italian],5-26-13-00558 (Beilstein), Ercatab, SK-65 Compound,FIORICET COMPONENT CAFFEINE, Vivarin,caffeine,Coffein [German],CU-01000012617-3, 1-3-7-TRIMETHYLXANTHINE,MFCD00005758,SR-01000075187-8,HSDB 36,Caffeine, United States Pharmacopeia (USP) Reference Standard,Caffeine, meets USP testing specifications, anhydrous,C2042,Guaranine,Caffeine (natural),1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-,BDBM10849, Teina, Miudol,Caffeine solution, analytical standard, 1.0 mg/mL in methanol,5-26-13-00558 (Beilstein Handbook Reference), Coffeinum,LP00228,Caffeine, European Pharmacopoeia (EP) Reference Standard,CAFFEINE COMPONENT OF INVAGESIC, Guaranine, Pierre Fabre Brand of Caffeine, Theobromine Me,Z104507896, Propoxyphene Compound-65,CCG-38825,BIDD:PXR0172,MIGERGOT COMPONENT CAFFEINE,BRN 0017705,Anhydrous caffeine (JP15),MEDIGESIC PLUS COMPONENT CAFFEINE,1,3,7-Trimethylpurine-2,6-dione,INVAGESIC FORTE COMPONENT CAFFEINE,CAFFEINE COMPONENT OF FIORICET,Propoxyphene Compound 65 (Salt/Mix),NSC-5036,Tox21_500228,Eldiatric C,FIORINAL COMPONENT CAFFEINE,Lopac0_000228, Caffeine [BAN:JAN],Bio1_000962,Probes2_000128,component of Percodan (Salt/Mix),Anhydrous caffeine (TN),Monomethyl derivative of Theophylline, Coffeine,NSC-755917,CAFFEINE ANHYDROUS [WHO-IP], DHC Plus, Republic Drug Brand of Caffeine, Dasin,COFFEINUM [WHO-IP LATIN],Caffeine,SR-01000075187,TRIAD COMPONENT CAFFEINE,3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion (coffein),NCGC00260913-01,CCRIS 1314, No-Doz,CAFFEINE COMPONENT OF SYNALGOS-DC,Koffein [German], Thein,NCGC00168808-01,Methyltheobromin,NCIOpen2_008255,3,3,7-trimethyl-1H-purine-2,6-dione,1,3,7-trimethyl-1,3,7-trihydropurine-2,6-dione, Merck dura Brand of Caffeine, Anhydrous caffeine,PDSP1_001235, Caffedrine Caplets, Midol Maximum Strength,HMS2091O11,CAFFEINE [IARC], Seid Brand of Caffeine,NCGC00015208-13,BRD-K02404261-001-03-5,CAFFEINE [WHO-IP], 1,3,7-Trimethylpurine-2,6-dione,NSC755917,EINECS 200-362-1,coffee, Caffeina [Italian],Melting point standard 235-237C, analytical standard,Caffeine, Pharmaceutical Secondary Standard; Certified Reference Material,NCGC00090699-04,Caffeine, Sigma Reference Standard, vial of 250 mg,Caffeina,C07481,Xanthine,3,7-trimethyl,Theobromine, 1-methyl-,AB00051930_10,Methylxanthine theophylline, Coffein [German],CAFFEINE COMPONENT OF DHC PLUS,UNII-3G6A5W338E,CAFFEINE COMPONENT OF EXCEDRIN,07E4FB58-FD79-4175-8E3D-05BF96954522,CAFFEINE [HSDB],PDSP2_001000,AKOS000121334,KBio3_001141,Refresh'n, Diurex, Percutafeine,CAFFEINE COMPONENT OF ESGIC, Theine,Synalgos, Percoffedrinol N,NCGC00090699-03, 7-Methyltheophylline,1-methyltheobromine,Cafeine,1, 3, 7-Trimethylxanthine,3G6A5W338E,CHEMBL113, Monomethyl derivative of Theophylline,KBio2_004349,1,3,7-trimethyl-3,7-dihydropurine-2,6-dione, P-A-C Analgesic Tablets,SDCCGMLS-0064595.P002, Tirend,7-Methyltheophylline,component of Dilone (Salt/Mix),NCGC00015208-12, Phensal, Caffeine Pure,Caffeine, anhydrous, 99%, FCC, FG, Hycomine,ESGIC COMPONENT CAFFEINE, Methyltheobromide,Spectrum3_000321,SBI-0050216.P004, Koffein [German],CAFFEINE COMPONENT OF ANOQUAN,Q60235,Caffeine 10 microg/mL in Methanol,MolMap_000054, Anhydrous caffeine (JP15),NSC 5036,PDSP2_001219,CAFFEINE COMPONENT OF INVAGESIC FORTE, Pep-Back,DTXSID0020232,Nodaca,ANOQUAN COMPONENT CAFFEINE, Methyltheobromine,THEOPHYLLINE MONOHYDRATE IMPURITY A [EP IMPURITY],Spectrum5_000423, Cafipel,AB00051930-09,MEGxp0_001350,Tirend,NSC5036, 1-methyltheobromine,Caffeine [BAN:JAN],1,7-Trimethylxanthine,NCGC00015208-06, Caffine, Refresh'n, Caffeine, Monohydrate,F3371-0262,BIDD:GT0632,202282-98-2, Caffeina,Thein,WIGRAINE COMPONENT CAFFEINE,EN300-21663,Kofein,CAFFEINE COMPONENT OF TRIAD,CAFFEINE COMPONENT OF MIGERGOT,SDCCGSBI-0050216.P005,C 0750,Quick-Pep,3,7-dihydro-1,3,7-trimethyl-1H-purine,FEMA No. 2224,CAFFEINE [EP MONOGRAPH],114303-55-8,NCGC00015208-14, Tri-Aqua,NCI-C02733,DTXCID40232,CAFFEINE COMPONENT OF WIGRAINE,SR-01000075187-4,Caffine,CAFFEINE COMPONENT OF LANORINAL,TNP00310, Natural Caffeinum,CS-M0795, Cafecon,NCGC00015208-01,CAFFEINE [MART.], Stim,HMS3260N17, Mateina,CAFFEINE [USP MONOGRAPH],Caffeine 1.0 mg/ml in Methanol, Thompson Brand 2 of Caffeine,BIDD:ER0554,PENTOXIFYLLINE IMPURITY F [EP IMPURITY],D00528,DHC PLUS COMPONENT CAFFEINE, Koffein,DSSTox_GSID_20232,DHCplus,Cafipel,Phensal, Coffeinum Purrum,MLS001055341,Anacin Maximum Strength,Z112207564,SR-01000075187-7,Theophylline, 7-methyl,caffenium,Methyltheobromine,WLN: T56 BN DN FNVNVJ B1 F1 H1,DSSTox_RID_75448,Bayer Select Headache Pain (Salt/Mix),EU-0100228,SR-01000075187-1,GTPL407,NCGC00168808-02,SK-65 Compound, Cafeine,CAFFEINE COMPONENT OF DARVON COMPOUND,Cafeina,Caffeine [USP:BAN:JAN], Anhydrous caffeine (TN),NCGC00015208-18,Caffeine for system suitability, European Pharmacopoeia (EP) Reference Standard,Bio1_001451,BRD-K02404261-001-02-7,Caffeine, synthetic,Hycomine, 1,3,7-Trimethyl-2,6-dioxopurine,NCGC00015208-10,ZINC1084,CAFFEINE [II],Tox21_201685,Caffeine, anhydrous, tested according to Ph.Eur.
Categories (non-exhaustive):

Similarities

Being able to identify molecules that are similar to the one we study can allow to infer some of its properties. There are several ways of measuring the similarity between molecules, by their structure, effects, pharmacological interactions etc. In the following, you can find similar molecules according to various criterions and tools that we developed. To understand the limitations of these comparisons, it is crucial to always refer to the methodology that was used to measure those similarities. Please note: This information is provided solely for informational purposes and should not be interpreted as medical advice.

To measure structural similarity, we use the Mol2vec method, which is a neural network that processes molecules and transform them into points in spaces, such that molecules with chemically related substructures are transformed into points that are close in space.

Molecule properties

Using the KGPT Deep Learning model, we predict several property of the molecule. Predictions are grouped by the dataset that was used to get those prediction. Along with each prediction, we provide a plot that shows the distribution of predicted values on the train/test/val dataset. This gives an estimate of the reliability of the model.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
0.39
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-2.62
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-1.93
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
N-Dealkylation of urea BTMR1134
Enzymes: CYP1A2 CYP2D6
Reagents
tripsit

theobromine

pubchem

Theobromine

drugmap

Theobromine

wiki

Theobromine

N-Dealkylation of urea BTMR1134
Enzymes: CYP1A2 CYP2D6
Reagents
wiki

Paraxanthine