Phendimetrazine
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| FADB-China ID | C0482 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Phendimetrazine |
| Molecular Chinese Name | 苯甲曲秦 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 30487 |
| Formula | C12H17NO |
| IUPAC Name | (2S,3S)-3,4-dimethyl-2-phenylmorpholine |
| InChI Key | MFOCDFTXLCYLKU-CMPLNLGQSA-N |
| InChI | InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1 |
| Canonical SMILES | CC1C(OCCN1C)C2=CC=CC=C2 |
| Isomeric SMILES | C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 191.27 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 177 |
| Monoisotopic Mass | 191.13101417 |
| Exact Mass | 191.13101417 |
| XLogP | 1.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.9846 |
| Human Intestinal Absorption | HIA+ | 0.9969 |
| Caco-2 Permeability | Caco2+ | 0.7977 |
| P-glycoprotein Substrate | Substrate | 0.6041 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6769 |
| Non-inhibitor | 0.9583 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6430 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4517 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8398 |
| CYP450 2D6 Substrate | Substrate | 0.6133 |
| CYP450 3A4 Substrate | Substrate | 0.6142 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7819 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9346 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6649 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6534 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8458 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8231 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7016 |
| Non-inhibitor | 0.7799 | |
| AMES Toxicity | Non AMES toxic | 0.8256 |
| Carcinogens | Non-carcinogens | 0.9313 |
| Fish Toxicity | Low FHMT | 0.7948 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6544 |
| Honey Bee Toxicity | Low HBT | 0.8119 |
| Biodegradation | Not ready biodegradable | 0.9087 |
| Acute Oral Toxicity | III | 0.4934 |
| Carcinogenicity (Three-class) | Non-required | 0.5560 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -0.9713 | LogS |
| Caco-2 Permeability | 1.5157 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6514 | LD50, mol/kg |
| Fish Toxicity | 1.8586 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1455 | 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 |
|---|---|---|---|---|
Phenmetrazine |
DrugBank, , T3DB |
Link |