Isoproterenol
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Basic Info
| FADB-China ID | C0133 |
| Substance Name | Beta stimulants |
| Substance Chinese Name | Β-兴奋剂类药物 |
| Molecular Name | Isoproterenol |
| Molecular Chinese Name | 异丙肾上腺素 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 3779 |
| Formula | C11H17NO3 |
| IUPAC Name | 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol |
| InChI Key | JWZZKOKVBUJMES-UHFFFAOYSA-N |
| InChI | InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3 |
| Canonical SMILES | CC(C)NCC(C1=CC(=C(C=C1)O)O)O |
| Isomeric SMILES | CC(C)NCC(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 |
Isoproterenol
Isoprenaline
Isoprenalin
Norisodrine
Novodrin
Isopropydrin
Isopropylarterenol
Asiprenol
Assiprenol
Bellasthman
|
| Data Uploader | None |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 211.26 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 187 |
| Monoisotopic Mass | 211.12084341 |
| Exact Mass | 211.12084341 |
| XLogP | -0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.9705 |
| Human Intestinal Absorption | HIA+ | 0.9936 |
| Caco-2 Permeability | Caco2- | 0.6775 |
| P-glycoprotein Substrate | Substrate | 0.5776 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9039 |
| Non-inhibitor | 0.9709 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8983 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8131 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7778 |
| CYP450 2D6 Substrate | Non-substrate | 0.6679 |
| CYP450 3A4 Substrate | Non-substrate | 0.6939 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6221 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9558 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9484 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9556 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9318 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9576 |
| Non-inhibitor | 0.8045 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.9182 |
| Fish Toxicity | High FHMT | 0.8391 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9268 |
| Honey Bee Toxicity | Low HBT | 0.5673 |
| Biodegradation | Not ready biodegradable | 0.8925 |
| Acute Oral Toxicity | II | 0.7502 |
| Carcinogenicity (Three-class) | Non-required | 0.6550 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -1.4619 | LogS |
| Caco-2 Permeability | 0.4578 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7434 | LD50, mol/kg |
| Fish Toxicity | 1.4304 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0161 | 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) |