Epinephrine
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Basic Info
| FADB-China ID | C0137 |
| Substance Name | Beta stimulants |
| Substance Chinese Name | Β-兴奋剂类药物 |
| Molecular Name | Epinephrine |
| Molecular Chinese Name | 肾上腺素 |
| 2D Structure | |
| CAS Number | 51-43-4 |
| PubChem CID | 5816 |
| Formula | C9H13NO3 |
| IUPAC Name | 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol |
| InChI Key | UCTWMZQNUQWSLP-VIFPVBQESA-N |
| InChI | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 |
| Canonical SMILES | CNCC(C1=CC(=C(C=C1)O)O)O |
| Isomeric SMILES | CNC[C@@H](C1=CC(=C(C=C1)O)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Increase lean meat percentage |
| Molecular Synonyms |
Epinephrine
Adrenaline
L-Adrenaline
L-epinephrine
51-43-4
Adrenalin
Levoepinephrine
Epinefrina
Chelafrin
Adnephrine
|
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 11:14 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 183.2 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 154 |
| Monoisotopic Mass | 183.08954328 |
| Exact Mass | 183.08954328 |
| XLogP | -1.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 1 |
| 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- | 0.9660 |
| Human Intestinal Absorption | HIA+ | 0.9934 |
| Caco-2 Permeability | Caco2- | 0.8958 |
| P-glycoprotein Substrate | Substrate | 0.5953 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9036 |
| Non-inhibitor | 0.8465 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8903 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7131 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7897 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Non-substrate | 0.6928 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7862 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9563 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9638 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9451 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9121 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9516 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7514 |
| Non-inhibitor | 0.7961 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9322 |
| Fish Toxicity | Low FHMT | 0.6327 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6421 |
| Honey Bee Toxicity | Low HBT | 0.6051 |
| Biodegradation | Ready biodegradable | 0.6459 |
| Acute Oral Toxicity | II | 0.5282 |
| Carcinogenicity (Three-class) | Non-required | 0.7037 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.9107 | LogS |
| Caco-2 Permeability | 0.2343 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3715 | LD50, mol/kg |
| Fish Toxicity | 1.9120 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9748 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0070 |
| Food Image |  |
| Food Name | Pork, red meat and liver |
| Food Chinese Name | 猪肉、牛羊肉及肝脏 |
| Food Type | Non-processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |