Lorcaserin
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Basic Info
| FADB-China ID | C0475 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Lorcaserin |
| Molecular Chinese Name | 氯卡色林 |
| 2D Structure | |
| CAS Number | 616202-92-7 |
| PubChem CID | 11658860 |
| Formula | C11H14ClN |
| IUPAC Name | (5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine |
| InChI Key | XTTZERNUQAFMOF-QMMMGPOBSA-N |
| InChI | InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1 |
| Canonical SMILES | CC1CNCCC2=C1C=C(C=C2)Cl |
| Isomeric SMILES | C[C@H]1CNCCC2=C1C=C(C=C2)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
Lorcaserin
616202-92-7
UNII-637E494O0Z
(R)-8-Chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CHEMBL360328
CHEBI:65353
1H-3-Benzazepine, 8-chloro-2,3,4,5-tetrahydro-1-methyl-, (1R)-
(R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
Belviq
(1R)-8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 195.69 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 172 |
| Monoisotopic Mass | 195.0814771 |
| Exact Mass | 195.0814771 |
| XLogP | 2.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9818 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6616 |
| P-glycoprotein Substrate | Substrate | 0.7201 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7113 |
| Non-inhibitor | 0.8569 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5382 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9502 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8388 |
| CYP450 2D6 Substrate | Non-substrate | 0.5197 |
| CYP450 3A4 Substrate | Non-substrate | 0.5626 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5429 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9007 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.6626 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8415 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7696 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8373 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5431 |
| Inhibitor | 0.6859 | |
| AMES Toxicity | Non AMES toxic | 0.5749 |
| Carcinogens | Non-carcinogens | 0.8893 |
| Fish Toxicity | High FHMT | 0.8321 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9912 |
| Honey Bee Toxicity | Low HBT | 0.6982 |
| Biodegradation | Not ready biodegradable | 0.9303 |
| Acute Oral Toxicity | II | 0.4371 |
| Carcinogenicity (Three-class) | Non-required | 0.7157 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.1133 | LogS |
| Caco-2 Permeability | 1.4566 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7750 | LD50, mol/kg |
| Fish Toxicity | 1.2866 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5393 | 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 |