Fenfluramine
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Basic Info
| FADB-China ID | C0467 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Fenfluramine |
| Molecular Chinese Name | 氟苯丙胺 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 3337 |
| Formula | C12H16F3N |
| IUPAC Name | N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine |
| InChI Key | DBGIVFWFUFKIQN-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3 |
| Canonical SMILES | CCNC(C)CC1=CC(=CC=C1)C(F)(F)F |
| Isomeric SMILES | CCNC(C)CC1=CC(=CC=C1)C(F)(F)F |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Fenfluramine
Fenfluraminum
Obedrex
Rotondin
Pesos
Ponderax PA
Fenfluramina
D-Fenfluramine
DL-Fenfluramine
(+-)-Fenfluramine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 231.26 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 203 |
| Monoisotopic Mass | 231.12348401 |
| Exact Mass | 231.12348401 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9868 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7004 |
| P-glycoprotein Substrate | Non-substrate | 0.5138 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5934 |
| Non-inhibitor | 0.8383 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7404 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8604 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8506 |
| CYP450 2D6 Substrate | Substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.6781 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8859 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8616 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.7253 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5205 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5219 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6657 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9666 |
| Inhibitor | 0.7811 | |
| AMES Toxicity | Non AMES toxic | 0.8808 |
| Carcinogens | Non-carcinogens | 0.6397 |
| Fish Toxicity | High FHMT | 0.9688 |
| Tetrahymena Pyriformis Toxicity | High TPT | 1.0000 |
| Honey Bee Toxicity | Low HBT | 0.5474 |
| Biodegradation | Not ready biodegradable | 0.9840 |
| Acute Oral Toxicity | II | 0.7268 |
| Carcinogenicity (Three-class) | Non-required | 0.7418 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0061 | LogS |
| Caco-2 Permeability | 1.4559 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.1255 | LD50, mol/kg |
| Fish Toxicity | 1.1232 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1196 | 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 |
|---|---|---|---|---|
Fenfluramine HCl |
National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
Dexfenfluramine hydrochloride |
National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
(-)-Fenfluramine hydrochloride |
National Health Commission of the People's Republic of China, ToxCast & Tox21 Chemicals |
Link |
||
Norfenfluramine |
FRCD |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| Development of a liquid chromatography tandem mass spectrometry method for simultaneous determination of eight adulterants in slimming functional foods. | 21899853 |
| Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |