PIPERIDINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PIPERIDINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 110-89-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8082 |
| IUPAC Name | piperidine |
| InChI | InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 |
| InChI Key | NQRYJNQNLNOLGT-UHFFFAOYSA-N |
| Canonical SMILES | C1CCNCC1 |
| Molecular Formula | C5H11N |
| Wikipedia | piperidine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 85.15 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 30.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 C 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 A A I A g A A E A A A A E A C A A A A Q 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 | 12.0 |
| Monoisotopic Mass | 85.089 |
| Exact Mass | 85.089 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9654 |
| Human Intestinal Absorption | HIA+ | 0.9856 |
| Caco-2 Permeability | Caco2+ | 0.7237 |
| P-glycoprotein Substrate | Substrate | 0.5353 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9830 |
| Non-inhibitor | 0.9875 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5889 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8708 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8975 |
| CYP450 2D6 Substrate | Substrate | 0.5695 |
| CYP450 3A4 Substrate | Non-substrate | 0.8065 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6039 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9696 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7413 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9575 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9814 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9796 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5000 |
| Non-inhibitor | 0.8493 | |
| AMES Toxicity | Non AMES toxic | 0.9527 |
| Carcinogens | Non-carcinogens | 0.9375 |
| Fish Toxicity | Low FHMT | 0.9163 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5420 |
| Honey Bee Toxicity | Low HBT | 0.6012 |
| Biodegradation | Ready biodegradable | 0.6376 |
| Acute Oral Toxicity | II | 0.7407 |
| Carcinogenicity (Three-class) | Non-required | 0.7146 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.0074 | LogS |
| Caco-2 Permeability | 1.7036 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3594 | LD50, mol/kg |
| Fish Toxicity | 2.7257 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1313 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Piperidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Piperidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Piperidine - 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 piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. |
From ClassyFire