N-Didesmethylsibutramine
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Basic Info
| FADB-China ID | C0470 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | N-Didesmethylsibutramine |
| Molecular Chinese Name | N-双去甲基西布曲明盐酸盐 |
| 2D Structure | |
| CAS Number | 84467-54-9 |
| PubChem CID | 134772 |
| Formula | C15H22ClN |
| IUPAC Name | 1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine |
| InChI Key | WQSACWZKKZPCHN-UHFFFAOYSA-N |
| InChI | InChI=1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3 |
| Canonical SMILES | CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N |
| Isomeric SMILES | CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
84467-54-9
1-(1-(4-Chlorophenyl)cyclobutyl)-3-methylbutan-1-amine
(+/-)-Didesmethylsibutramine
1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutan-1-amine
1-[1-(4-Chlorophenyl)cyclobutyl]-3-methylbutylamine
N-Didesmethylsibutramine
1-[1-(4-chlorophenyl)cyclobutyl]-3-methyl-1-butanamine
Bts 54 505
Didemethylsibutramine
Didesmethylsibutramine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 251.79 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 239 |
| Monoisotopic Mass | 251.1440774 |
| Exact Mass | 251.1440774 |
| XLogP | 4.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9781 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5883 |
| P-glycoprotein Substrate | Non-substrate | 0.5419 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8622 |
| Non-inhibitor | 0.8694 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7494 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7413 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8544 |
| CYP450 2D6 Substrate | Non-substrate | 0.6430 |
| CYP450 3A4 Substrate | Substrate | 0.5325 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5685 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8690 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5419 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7209 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9067 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6713 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9684 |
| Non-inhibitor | 0.5108 | |
| AMES Toxicity | Non AMES toxic | 0.7379 |
| Carcinogens | Non-carcinogens | 0.7406 |
| Fish Toxicity | High FHMT | 0.9946 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9973 |
| Honey Bee Toxicity | Low HBT | 0.6453 |
| Biodegradation | Not ready biodegradable | 0.9712 |
| Acute Oral Toxicity | II | 0.5126 |
| Carcinogenicity (Three-class) | Non-required | 0.6652 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.6399 | LogS |
| Caco-2 Permeability | 1.1744 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.9105 | LD50, mol/kg |
| Fish Toxicity | 0.8966 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7375 | 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 |