Synephrine
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Basic Info
| FADB-China ID | C0487 |
| Substance Name | Stimulants |
| Substance Chinese Name | 兴奋剂 |
| Molecular Name | Synephrine |
| Molecular Chinese Name | 脱氧肾上腺素 |
| 2D Structure | |
| CAS Number | 94-07-5 |
| PubChem CID | 7172 |
| Formula | C9H13NO2 |
| IUPAC Name | 4-[1-hydroxy-2-(methylamino)ethyl]phenol |
| InChI Key | YRCWQPVGYLYSOX-UHFFFAOYSA-N |
| InChI | InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 |
| Canonical SMILES | CNCC(C1=CC=C(C=C1)O)O |
| Isomeric SMILES | CNCC(C1=CC=C(C=C1)O)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Synephrine
Oxedrine
P-Synephrine
94-07-5
Parasympatol
Sympaethamine
Sympatol
Sympaethamin
Analeptin
Simpatol
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 167.2 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 122 |
| Monoisotopic Mass | 167.09462866 |
| Exact Mass | 167.09462866 |
| XLogP | -0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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- | 0.9115 |
| Human Intestinal Absorption | HIA+ | 0.9943 |
| Caco-2 Permeability | Caco2- | 0.7294 |
| P-glycoprotein Substrate | Substrate | 0.5308 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9527 |
| Non-inhibitor | 0.9109 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8560 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4885 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7882 |
| CYP450 2D6 Substrate | Non-substrate | 0.7756 |
| CYP450 3A4 Substrate | Non-substrate | 0.6946 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9646 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9088 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8580 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9594 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5164 |
| Non-inhibitor | 0.8717 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8841 |
| Fish Toxicity | Low FHMT | 0.7263 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7327 |
| Honey Bee Toxicity | Low HBT | 0.5135 |
| Biodegradation | Ready biodegradable | 0.7647 |
| Acute Oral Toxicity | II | 0.7473 |
| Carcinogenicity (Three-class) | Non-required | 0.7329 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.9173 | LogS |
| Caco-2 Permeability | 0.4563 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6480 | LD50, mol/kg |
| Fish Toxicity | 2.2077 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1828 | 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 |
|---|---|---|---|---|
Bamethan |
ToxCast & Tox21 Chemicals |
Link |