Amfepramone
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Basic Info
| FADB-China ID | C0461 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Amfepramone |
| Molecular Chinese Name | 安非拉酮 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 7029 |
| Formula | C13H19NO |
| IUPAC Name | 2-(diethylamino)-1-phenylpropan-1-one |
| InChI Key | XXEPPPIWZFICOJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3 |
| Canonical SMILES | CCN(CC)C(C)C(=O)C1=CC=CC=C1 |
| Isomeric SMILES | CCN(CC)C(C)C(=O)C1=CC=CC=C1 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
DIETHYLPROPION
Amfepramone
Diethylpropione
Amfepramon
Anorex
Tepanil
Adiposon
Amfepramonum
Amphepramon
Nopropiophenone
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 205.3 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 193 |
| Monoisotopic Mass | 205.14666424 |
| Exact Mass | 205.14666424 |
| XLogP | 2.8 |
| 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+ | 0.9354 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8532 |
| P-glycoprotein Substrate | Non-substrate | 0.5328 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8859 |
| Non-inhibitor | 0.9157 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6691 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4955 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8022 |
| CYP450 2D6 Substrate | Non-substrate | 0.6551 |
| CYP450 3A4 Substrate | Non-substrate | 0.6339 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7358 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9520 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7815 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8088 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9438 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6602 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8475 |
| Non-inhibitor | 0.8179 | |
| AMES Toxicity | Non AMES toxic | 0.9326 |
| Carcinogens | Carcinogens | 0.5877 |
| Fish Toxicity | High FHMT | 0.5423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9016 |
| Honey Bee Toxicity | Low HBT | 0.5545 |
| Biodegradation | Not ready biodegradable | 0.9236 |
| Acute Oral Toxicity | II | 0.7616 |
| Carcinogenicity (Three-class) | Non-required | 0.6641 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.1412 | LogS |
| Caco-2 Permeability | 1.8494 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6791 | LD50, mol/kg |
| Fish Toxicity | 1.8048 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5570 | 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 |