(+/-)-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4,5]DECA-2,6-DIEN-8-ONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | (+/-)-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4,5]DECA-2,6-DIEN-8-ONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 80722-28-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44147198 |
| IUPAC Name | 2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-2,9-dien-8-one |
| InChI | InChI=1S/C13H18O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h5,7H,6,8H2,1-4H3 |
| InChI Key | PYBOFDINXIGETR-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCC2(O1)C(=CC(=O)CC2(C)C)C |
| Molecular Formula | C13H18O2 |
| Wikipedia | 2,6,10,10-tetramethyl-1-oxaspiro(4,5)deca-2,6-dien-8-one |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.285 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 374.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A Q A A A A A g A A A A A A A A A A A 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 I A q B S A A A A C A A g I A A A C A E A A E g A B B I A I Q A C E A A E w A A I I Q O K i A A P g 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 | 26.3 |
| Monoisotopic Mass | 206.131 |
| Exact Mass | 206.131 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.9249 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6787 |
| P-glycoprotein Substrate | Substrate | 0.5465 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7048 |
| Non-inhibitor | 0.8137 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8530 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5360 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8182 |
| CYP450 2D6 Substrate | Non-substrate | 0.8692 |
| CYP450 3A4 Substrate | Substrate | 0.6459 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7060 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8927 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9433 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6159 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8183 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7764 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9442 |
| Non-inhibitor | 0.8928 | |
| AMES Toxicity | Non AMES toxic | 0.8787 |
| Carcinogens | Non-carcinogens | 0.8385 |
| Fish Toxicity | High FHMT | 0.6674 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9351 |
| Honey Bee Toxicity | High HBT | 0.8908 |
| Biodegradation | Not ready biodegradable | 0.5096 |
| Acute Oral Toxicity | III | 0.7461 |
| Carcinogenicity (Three-class) | Warning | 0.4596 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0777 | LogS |
| Caco-2 Permeability | 1.6873 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0356 | LD50, mol/kg |
| Fish Toxicity | 0.9623 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3404 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Cyclic ketones |
| Direct Parent | Cyclohexenones |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Cyclohexenone - Dihydrofuran - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexenones. These are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
From ClassyFire