Sibutramine
(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 | C0468 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Sibutramine |
| Molecular Chinese Name | 西布曲明 |
| 2D Structure | |
| CAS Number | 106650-56-0 |
| PubChem CID | 5210 |
| Formula | C17H26ClN |
| IUPAC Name | 1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine |
| InChI Key | UNAANXDKBXWMLN-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3 |
| Canonical SMILES | CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C |
| Isomeric SMILES | CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Sibutramine
106650-56-0
Sibutramina [Spanish]
Sibutraminum
Sibutramina
Medaria
Sibutramine hydrochloride
Sibutramine [INN:BAN]
Sibutraminum [Latin]
1-(1-(4-chlorophenyl)cyclobutyl)-N,N,3-trimethylbutan-1-amine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 279.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 275 |
| Monoisotopic Mass | 279.1753775 |
| Exact Mass | 279.1753775 |
| XLogP | 5.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.9667 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.6584 |
| P-glycoprotein Substrate | Non-substrate | 0.5148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7180 |
| Inhibitor | 0.5071 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5805 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5055 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8056 |
| CYP450 2D6 Substrate | Non-substrate | 0.9115 |
| CYP450 3A4 Substrate | Substrate | 0.6969 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7059 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9205 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7540 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7041 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9690 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8292 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9065 |
| Inhibitor | 0.7690 | |
| AMES Toxicity | Non AMES toxic | 0.8370 |
| Carcinogens | Non-carcinogens | 0.5808 |
| Fish Toxicity | High FHMT | 0.9933 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9937 |
| Honey Bee Toxicity | Low HBT | 0.6928 |
| Biodegradation | Not ready biodegradable | 0.9903 |
| Acute Oral Toxicity | II | 0.4845 |
| Carcinogenicity (Three-class) | Non-required | 0.6066 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.9221 | LogS |
| Caco-2 Permeability | 1.2155 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.9056 | LD50, mol/kg |
| Fish Toxicity | 0.6731 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1182 | 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 |
|---|---|---|---|---|
Sibutramine hydrochloride |
ToxCast & Tox21 Chemicals |
Link |
||
Sibutramine, Desmethyl |
FRCD |
Link |
||
Sibutramine, Didesmethyl |
FRCD |
Link |
References
| Title | DOI/PubMed/ISSN |
|---|---|
| [Determination of 34 illegally adulterated weight loss compounds in foods by ultra high performance liquid chromatography- triple quadrupole mass spectrometry]. | 29048785 |
| Application of ultra-high-performance liquid chromatography coupled with LTQ-Orbitrap mass spectrometry for identification, confirmation and quantitation of illegal adulterated weight-loss drugs in plant dietary supplements. | 28917128 |
| Development of a liquid chromatography tandem mass spectrometry method for simultaneous determination of eight adulterants in slimming functional foods. | 21899853 |
| Determination of synthetic drugs used to adulterate botanical dietary supplements using QTRAP LC-MS/MS. | 19680934 |
| [A new method for safety monitoring of natural dietary supplements--quality profile]. | 19035183 |
| Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |