Benfluorex
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Basic Info
| FADB-China ID | C0479 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Benfluorex |
| Molecular Chinese Name | 苯氟雷司 |
| 2D Structure | |
| CAS Number | 23602-78-0 |
| PubChem CID | 2318 |
| Formula | C19H20F3NO2 |
| IUPAC Name | 2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate |
| InChI Key | CJAVTWRYCDNHSM-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3 |
| Canonical SMILES | CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2 |
| Isomeric SMILES | CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Benfluorex
Benfluramate
Mediator
Minolip
23602-78-0
N-(2-Benzoyloxyethyl)norfenfluramine
Benfluorexum [INN-Latin]
JP 992
SE 780
Benfluorexum
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 351.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 408 |
| Monoisotopic Mass | 351.14461338 |
| Exact Mass | 351.14461338 |
| XLogP | 4.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9809 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6766 |
| P-glycoprotein Substrate | Substrate | 0.5497 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7710 |
| Inhibitor | 0.5788 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5860 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5797 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7755 |
| CYP450 2D6 Substrate | Non-substrate | 0.5334 |
| CYP450 3A4 Substrate | Non-substrate | 0.6358 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9107 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8932 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.7959 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6776 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8840 |
| Inhibitor | 0.8390 | |
| AMES Toxicity | Non AMES toxic | 0.7898 |
| Carcinogens | Non-carcinogens | 0.8409 |
| Fish Toxicity | High FHMT | 0.9916 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | Low HBT | 0.6525 |
| Biodegradation | Not ready biodegradable | 0.9901 |
| Acute Oral Toxicity | III | 0.4304 |
| Carcinogenicity (Three-class) | Non-required | 0.5821 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.8347 | LogS |
| Caco-2 Permeability | 1.3849 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7401 | LD50, mol/kg |
| Fish Toxicity | 0.6771 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0666 | 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 |
|---|---|---|---|---|
Benfluorex hydrochloride |
ToxCast & Tox21 Chemicals |
Link |