Rimonabant
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Basic Info
| FADB-China ID | C0464 |
| Substance Name | Anorexics |
| Substance Chinese Name | 抑制食欲药物 |
| Molecular Name | Rimonabant |
| Molecular Chinese Name | 利莫那班 |
| 2D Structure | |
| CAS Number | 168273-06-1 |
| PubChem CID | 104850 |
| Formula | C22H21Cl3N4O |
| IUPAC Name | 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide |
| InChI Key | JZCPYUJPEARBJL-UHFFFAOYSA-N |
| InChI | InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) |
| Canonical SMILES | CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl |
| Isomeric SMILES | CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 463.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 583 |
| Monoisotopic Mass | 462.078094 |
| Exact Mass | 462.078094 |
| XLogP | 6.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.8799 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.6262 |
| P-glycoprotein Substrate | Substrate | 0.5723 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5864 |
| Non-inhibitor | 0.9065 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5902 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8673 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6828 |
| CYP450 2D6 Substrate | Non-substrate | 0.7198 |
| CYP450 3A4 Substrate | Substrate | 0.7340 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6107 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.8837 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8367 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8850 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7535 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9216 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6830 |
| Inhibitor | 0.7958 | |
| AMES Toxicity | Non AMES toxic | 0.5896 |
| Carcinogens | Non-carcinogens | 0.7543 |
| Fish Toxicity | High FHMT | 0.9983 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9612 |
| Honey Bee Toxicity | Low HBT | 0.9405 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6053 |
| Carcinogenicity (Three-class) | Non-required | 0.5090 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0775 | LogS |
| Caco-2 Permeability | 0.9189 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5418 | LD50, mol/kg |
| Fish Toxicity | 1.3700 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6775 | 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 |