Caffeine
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Basic Info
| FADB-China ID | C0486 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Caffeine |
| Molecular Chinese Name | 咖啡因 |
| 2D Structure | |
| CAS Number | 58-08-2 |
| PubChem CID | 2519 |
| Formula | C8H10N4O2 |
| IUPAC Name | 1,3,7-trimethylpurine-2,6-dione |
| InChI Key | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| InChI | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| Canonical SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| Isomeric SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Caffeine
58-08-2
1,3,7-Trimethylxanthine
Guaranine
Thein
Methyltheobromine
Koffein
Mateina
Theine
Cafeina
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.19 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 293 |
| Monoisotopic Mass | 194.08037558 |
| Exact Mass | 194.08037558 |
| XLogP | -0.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9935 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.6330 |
| P-glycoprotein Substrate | Non-substrate | 0.7572 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8086 |
| Non-inhibitor | 0.8471 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8872 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7450 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7484 |
| CYP450 2D6 Substrate | Non-substrate | 0.5869 |
| CYP450 3A4 Substrate | Non-substrate | 0.5305 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9906 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9836 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9927 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9618 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9924 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8925 |
| Non-inhibitor | 0.8702 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9359 |
| Fish Toxicity | Low FHMT | 0.8127 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7541 |
| Honey Bee Toxicity | Low HBT | 0.7460 |
| Biodegradation | Ready biodegradable | 0.6696 |
| Acute Oral Toxicity | II | 0.7405 |
| Carcinogenicity (Three-class) | Non-required | 0.6936 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.0324 | LogS |
| Caco-2 Permeability | 1.5801 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.9741 | LD50, mol/kg |
| Fish Toxicity | 2.0541 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3005 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Theobromine |
FRCD |
Link |
||
Theophylline |
DrugBank, ToxinDB, OECD HPV Chemicals, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 3 |
Link |
||
Oxtriphylline |
DrugBank |
Link |
||
Aminophylline |
DrugBank, ToxinDB, |
Link |
||
Aminophylline |
DrugBank, ToxinDB, |
Link |
||
Theophylline |
T3DB |
Link |
||
Proxyphylline |
ToxCast & Tox21 Chemicals |
Link |
||
THEOBROMINE |
FRCD |
Link |
||
Isbufylline |
ToxCast & Tox21 Chemicals |
Link |
||
Acephylline |
ToxCast & Tox21 Chemicals |
Link |
||
Etofylline |
ToxCast & Tox21 Chemicals |
Link |
||
Etamiphyllin |
FRCD |
Link |
||
1-Methylxanthine |
, ToxinDB |
Link |
||
7-Methylxanthine |
FRCD |
Link |
||
3-Methylxanthine |
FRCD |
Link |
||
1,7-Dimethylxanthine |
ToxCast & Tox21 Chemicals |
Link |
||
8-chlorotheophylline |
FRCD |
Link |