Xylazine
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Basic Info
| FADB-China ID | C0289 |
| Substance Name | Sedative |
| Substance Chinese Name | 镇静剂 |
| Molecular Name | Xylazine |
| Molecular Chinese Name | 甲苯噻嗪 |
| 2D Structure | |
| CAS Number | 7361-61-7 |
| PubChem CID | 5707 |
| Formula | C12H16N2S |
| IUPAC Name | N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine |
| InChI Key | BPICBUSOMSTKRF-UHFFFAOYSA-N |
| InChI | InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14) |
| Canonical SMILES | CC1=C(C(=CC=C1)C)NC2=NCCCS2 |
| Isomeric SMILES | CC1=C(C(=CC=C1)C)NC2=NCCCS2 |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Calm, hypnosis, reduce energy consumption |
| Data Uploader | MinQing Cai |
| Update Date | Aug 02, 2019 14:09 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 220.34 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 230 |
| Monoisotopic Mass | 220.1034197 |
| Exact Mass | 220.1034197 |
| XLogP | 2.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9470 |
| Human Intestinal Absorption | HIA+ | 0.6317 |
| Caco-2 Permeability | Caco2+ | 0.5401 |
| P-glycoprotein Substrate | Substrate | 0.6000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6505 |
| Non-inhibitor | 0.8918 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6805 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6464 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7675 |
| CYP450 2D6 Substrate | Non-substrate | 0.6183 |
| CYP450 3A4 Substrate | Non-substrate | 0.6117 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8932 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8546 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5276 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8464 |
| Non-inhibitor | 0.6633 | |
| AMES Toxicity | Non AMES toxic | 0.5949 |
| Carcinogens | Non-carcinogens | 0.9410 |
| Fish Toxicity | High FHMT | 0.7666 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9954 |
| Honey Bee Toxicity | Low HBT | 0.7978 |
| Biodegradation | Not ready biodegradable | 0.9858 |
| Acute Oral Toxicity | II | 0.7237 |
| Carcinogenicity (Three-class) | Non-required | 0.6999 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.1599 | LogS |
| Caco-2 Permeability | 1.5349 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.1977 | LD50, mol/kg |
| Fish Toxicity | 1.8477 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1974 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0077 |
| Food Image |  |
| Food Name | Pork |
| Food Chinese Name | 猪肉 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |