Haloperidol
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Basic Info
| FADB-China ID | C0353 |
| Substance Name | Sedative |
| Substance Chinese Name | 镇静剂 |
| Molecular Name | Haloperidol |
| Molecular Chinese Name | 氟哌啶醇 |
| 2D Structure | |
| CAS Number | 52-86-8 |
| PubChem CID | 3559 |
| Formula | C21H23ClFNO2 |
| IUPAC Name | 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one |
| InChI Key | LNEPOXFFQSENCJ-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 |
| Canonical SMILES | C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F |
| Isomeric SMILES | C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding, Transportation |
| Addition Purposes | Calm, hypnosis, reduce energy consumption |
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:18 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 375.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 451 |
| Monoisotopic Mass | 375.1401348 |
| Exact Mass | 375.1401348 |
| XLogP | 3.2 |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| 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+ | 0.9465 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6023 |
| P-glycoprotein Substrate | Substrate | 0.6673 |
| P-glycoprotein Inhibitor | Inhibitor | 0.8563 |
| Inhibitor | 0.8137 | |
| Renal Organic Cation Transporter | Inhibitor | 0.6058 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9339 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8355 |
| CYP450 2D6 Substrate | Substrate | 0.8919 |
| CYP450 3A4 Substrate | Substrate | 0.5796 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9207 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.9197 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9248 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6899 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7933 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5000 |
| Inhibitor | 0.7474 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.8769 |
| Fish Toxicity | High FHMT | 0.8118 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9821 |
| Honey Bee Toxicity | Low HBT | 0.7759 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | II | 0.7338 |
| Carcinogenicity (Three-class) | Non-required | 0.5065 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.3671 | LogS |
| Caco-2 Permeability | 1.1613 | LogPapp, cm/s |
| Rat Acute Toxicity | 3.4367 | LD50, mol/kg |
| Fish Toxicity | 1.5595 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4841 | 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) |