Bupropion
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Basic Info
| FADB-China ID | C0553 |
| Substance Name | Antidepressant |
| Substance Chinese Name | 抗抑郁剂 |
| Molecular Name | Bupropion |
| Molecular Chinese Name | 安非他酮 |
| 2D Structure | |
| CAS Number | 34911-55-2 |
| PubChem CID | 444 |
| Formula | C13H18ClNO |
| IUPAC Name | 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one |
| InChI Key | SNPPWIUOZRMYNY-UHFFFAOYSA-N |
| InChI | InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 |
| Canonical SMILES | CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C |
| Isomeric SMILES | CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Amfebutamon
Bupropion
Amfebutamone
34911-55-2
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
Amfebutamonum
Amfebutamona
(+-)-Bupropion
Wellbatrin
Bupropion [INN:BAN]
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 239.74 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 247 |
| Monoisotopic Mass | 239.1076919 |
| Exact Mass | 239.1076919 |
| XLogP | 3.2 |
| 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+ | 0.9750 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8866 |
| P-glycoprotein Substrate | Non-substrate | 0.7330 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8738 |
| Non-inhibitor | 0.9343 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8814 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5662 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7850 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Substrate | 0.5740 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7499 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8932 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8993 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7743 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5141 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9684 |
| Non-inhibitor | 0.8886 | |
| AMES Toxicity | Non AMES toxic | 0.9233 |
| Carcinogens | Non-carcinogens | 0.5609 |
| Fish Toxicity | High FHMT | 0.7527 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9642 |
| Honey Bee Toxicity | High HBT | 0.5291 |
| Biodegradation | Not ready biodegradable | 0.9892 |
| Acute Oral Toxicity | III | 0.7824 |
| Carcinogenicity (Three-class) | Non-required | 0.6441 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.6177 | LogS |
| Caco-2 Permeability | 2.0508 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4363 | LD50, mol/kg |
| Fish Toxicity | 0.6985 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4828 | 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 |