2,2,6,7-TETRAMETHYLBICYCLO[4.3.0]NONA-4,9(1)-DIEN-8-ONE
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | 2,2,6,7-tetramethylbicyclo(4.3.0)nona-4,9(1)-dien-8-one |
| Chemical Names: | 1,4,4,7a-tetramethyl-1,4,5,7a-tetrahydro-2H-inden-2-one |
| CAS number: | 97844-16-1 |
| JECFA number: | 2201 |
| FEMA number: | 4522 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2014 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 79 |
| Specs Code: | N |
| Report: | TRS 990-JECFA 79/77 |
| Specification: | FAO JECFA Monographs 16/71 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 85517881 |
| IUPAC Name | 1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one |
| InChI | InChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3 |
| InChI Key | KTDAEZJBJUWAPC-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=O)C=C2C1(C=CCC2(C)C)C |
| Molecular Formula | C13H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 346.0 |
| 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 Q A A A A A g A A A A A A A A A E A A A A A A G g A A A A A A D w S A g A A C A A A A A A C I A q B S A A A A A A A g A A A I C A E A A E g A A B I A A Q A A A A A A g A A I A Q M I i M C 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 | 17.1 |
| Monoisotopic Mass | 190.136 |
| Exact Mass | 190.136 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9723 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7427 |
| P-glycoprotein Substrate | Non-substrate | 0.5983 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6906 |
| Non-inhibitor | 0.7759 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8551 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4819 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8618 |
| CYP450 2D6 Substrate | Non-substrate | 0.8454 |
| CYP450 3A4 Substrate | Substrate | 0.6574 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6685 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8169 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9093 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7175 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8026 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5429 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9466 |
| Non-inhibitor | 0.9087 | |
| AMES Toxicity | Non AMES toxic | 0.9262 |
| Carcinogens | Non-carcinogens | 0.8599 |
| Fish Toxicity | High FHMT | 0.8972 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7833 |
| Honey Bee Toxicity | High HBT | 0.9104 |
| Biodegradation | Not ready biodegradable | 0.8983 |
| Acute Oral Toxicity | III | 0.6337 |
| Carcinogenicity (Three-class) | Warning | 0.4423 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7964 | LogS |
| Caco-2 Permeability | 1.9812 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2319 | LD50, mol/kg |
| Fish Toxicity | 0.6216 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1370 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire