Piperazine
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Piperazine |
| CAS number | 110-85-0 |
| JECFA number | 1615 |
| Flavouring type | substances |
| FL No. | 14.141 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 4837 |
| IUPAC Name | piperazine |
| InChI | InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2 |
| InChI Key | GLUUGHFHXGJENI-UHFFFAOYSA-N |
| Canonical SMILES | C1CNCCN1 |
| Molecular Formula | C4H10N2 |
| Wikipedia | piperazine dihydrochloride monohydrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.138 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 26.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j A A A A A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A A A A A A H A A Q A A A A A A D B A A Q A A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A Q A A A A A A Q A A A A E A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 24.1 |
| Monoisotopic Mass | 86.084 |
| Exact Mass | 86.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8549 |
| Human Intestinal Absorption | HIA+ | 0.7652 |
| Caco-2 Permeability | Caco2+ | 0.6029 |
| P-glycoprotein Substrate | Substrate | 0.7537 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9851 |
| Non-inhibitor | 0.9960 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.5620 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6869 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9243 |
| CYP450 2D6 Substrate | Non-substrate | 0.5478 |
| CYP450 3A4 Substrate | Non-substrate | 0.8425 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9165 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9681 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9632 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9805 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9928 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9900 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5571 |
| Non-inhibitor | 0.7868 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.9171 |
| Fish Toxicity | Low FHMT | 0.8567 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5196 |
| Honey Bee Toxicity | Low HBT | 0.7202 |
| Biodegradation | Not ready biodegradable | 0.9436 |
| Acute Oral Toxicity | III | 0.8265 |
| Carcinogenicity (Three-class) | Non-required | 0.6959 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.0734 | LogS |
| Caco-2 Permeability | 1.0580 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6247 | LD50, mol/kg |
| Fish Toxicity | 3.4830 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1855 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Piperazines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Piperazine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms. |
From ClassyFire
Targets
- General Function:
- Gaba-gated chloride ion channel activity
- Specific Function:
- Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine. Functions as receptor for diazepines and various anesthetics, such as pentobarbital; these are bound at a separate allosteric effector binding site. Functions as ligand-gated chloride channel.
- Gene Name:
- GABRB3
- Uniprot ID:
- P28472
- Molecular Weight:
- 54115.04 Da
From T3DB