PIPERITENONE OXIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PIPERITENONE OXIDE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 35178-55-3 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61942 |
| IUPAC Name | 6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one |
| InChI | InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3 |
| InChI Key | AKASWINDKIEEBO-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C1CCC2(C(C1=O)O2)C)C |
| Molecular Formula | C10H14O2 |
| Wikipedia | piperitenone oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.22 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 274.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A E g A A A A A A A A A w A A A A B I A A A A A A A A A A G g A A A A A A D F S g g A I C A A A A B A C I A o B Q A A I A A A A g A A A A C A F A A E g A A B Y A A A Q C A A A E 4 A A I A Q O I z C B O A A A A A A A A A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.6 |
| Monoisotopic Mass | 166.099 |
| Exact Mass | 166.099 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9004 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7055 |
| P-glycoprotein Substrate | Substrate | 0.5979 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7199 |
| Non-inhibitor | 0.8601 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8418 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4955 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8117 |
| CYP450 2D6 Substrate | Non-substrate | 0.8258 |
| CYP450 3A4 Substrate | Substrate | 0.7059 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5605 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8180 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9063 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6030 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8834 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8923 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9780 |
| Non-inhibitor | 0.9316 | |
| AMES Toxicity | AMES toxic | 0.5383 |
| Carcinogens | Non-carcinogens | 0.8651 |
| Fish Toxicity | Low FHMT | 0.6095 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8546 |
| Honey Bee Toxicity | High HBT | 0.8597 |
| Biodegradation | Not ready biodegradable | 0.5834 |
| Acute Oral Toxicity | III | 0.6419 |
| Carcinogenicity (Three-class) | Non-required | 0.5271 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3641 | LogS |
| Caco-2 Permeability | 2.0238 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9113 | LD50, mol/kg |
| Fish Toxicity | 1.1864 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2073 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxepanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxepanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Oxepane - Ketone - Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxepanes. These are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
From ClassyFire