Azaperone
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Basic Info
| FADB-China ID | C0356 |
| Substance Name | Sedative |
| Substance Chinese Name | 镇静剂 |
| Molecular Name | Azaperone |
| Molecular Chinese Name | 阿扎哌隆 |
| 2D Structure | |
| CAS Number | 1649-18-9 |
| PubChem CID | 15443 |
| Formula | C19H22FN3O |
| IUPAC Name | 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one |
| InChI Key | XTKDAFGWCDAMPY-UHFFFAOYSA-N |
| InChI | InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2 |
| Canonical SMILES | C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3 |
| Isomeric SMILES | C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3 |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Calm, hypnosis, reduce energy consumption |
| Molecular Synonyms |
Azaperone
1649-18-9
Stresnil
Azaperon
Fluoperidol
Suicalm
Eucalmyl
Sedaperone vet
Azaperona
Azeperone
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:19 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 327.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 390 |
| Monoisotopic Mass | 327.17469051 |
| Exact Mass | 327.17469051 |
| XLogP | 3.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.9814 |
| Human Intestinal Absorption | HIA+ | 0.9862 |
| Caco-2 Permeability | Caco2- | 0.5087 |
| P-glycoprotein Substrate | Substrate | 0.6315 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6518 |
| Inhibitor | 0.5991 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6706 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6973 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8848 |
| CYP450 2D6 Substrate | Non-substrate | 0.5000 |
| CYP450 3A4 Substrate | Non-substrate | 0.5714 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8906 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6520 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.8377 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5372 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8033 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9223 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5443 |
| Inhibitor | 0.8653 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8876 |
| Fish Toxicity | Low FHMT | 0.6224 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9775 |
| Honey Bee Toxicity | Low HBT | 0.9229 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.7458 |
| Carcinogenicity (Three-class) | Non-required | 0.5637 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3679 | LogS |
| Caco-2 Permeability | 1.0314 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.0949 | LD50, mol/kg |
| Fish Toxicity | 1.5764 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8039 | 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) |