CYCLOIONONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CYCLOIONONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 5552-30-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 110664 |
| IUPAC Name | 2,5,5,8a-tetramethyl-7,8-dihydro-6H-chromene |
| InChI | InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h6-7H,5,8-9H2,1-4H3 |
| InChI Key | KYOSLSFHZKIUEM-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=C2C(CCCC2(O1)C)(C)C |
| Molecular Formula | C13H20O |
| Wikipedia | cycloionone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.302 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 309.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w Q A A A A A A A A A C A A A A A G g A A A A A A D k S A g A A C A A A A B A C A A i B C A A A A C A A g I A A A C A A A A A g I B A I A I Q A C E A A E g A A I o A O A w F A P A A A A A A A A A A A A A A Y A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 192.151 |
| Exact Mass | 192.151 |
| XLogP3 | None |
| XLogP3-AA | 3.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9761 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7210 |
| P-glycoprotein Substrate | Substrate | 0.5983 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6621 |
| Inhibitor | 0.7161 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7384 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4074 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8537 |
| CYP450 2D6 Substrate | Non-substrate | 0.8338 |
| CYP450 3A4 Substrate | Substrate | 0.6745 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6024 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6439 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8952 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5748 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8347 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7003 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8030 |
| Non-inhibitor | 0.8338 | |
| AMES Toxicity | Non AMES toxic | 0.9155 |
| Carcinogens | Non-carcinogens | 0.8709 |
| Fish Toxicity | High FHMT | 0.7949 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9181 |
| Honey Bee Toxicity | High HBT | 0.8458 |
| Biodegradation | Not ready biodegradable | 0.8749 |
| Acute Oral Toxicity | III | 0.7894 |
| Carcinogenicity (Three-class) | Non-required | 0.5592 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4174 | LogS |
| Caco-2 Permeability | 1.6983 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8881 | LD50, mol/kg |
| Fish Toxicity | 0.8656 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5699 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Pyran - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds. |
From ClassyFire