4,4a,5,6-Tetrahydro-7-methylnapthalen-2(3H)-one
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 4,4a,5,6-Tetrahydro-7-methylnapthalen-2(3H)-one |
| CAS number | 34545-88-5 |
| JECFA number | 1405 |
| Flavouring type | substances |
| FL No. | 07.136 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61935 |
| IUPAC Name | 7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one |
| InChI | InChI=1S/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3 |
| InChI Key | NGSXTBFUMNXJDK-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC2=CC(=O)CCC2CC1 |
| Molecular Formula | C11H14O |
| Wikipedia | 7-methyl-4,4a,5,6-tetrahydro-2(3H)-naphthalenone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.232 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 271.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 g 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 Q 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 A C A E A A E g I A B I A A Q A A A A A A g A A I g Q M I i I C O 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 | 17.1 |
| Monoisotopic Mass | 162.104 |
| Exact Mass | 162.104 |
| XLogP3 | None |
| XLogP3-AA | 1.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9165 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8068 |
| P-glycoprotein Substrate | Substrate | 0.5580 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5504 |
| Non-inhibitor | 0.8008 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6364 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.3882 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8019 |
| CYP450 2D6 Substrate | Non-substrate | 0.8552 |
| CYP450 3A4 Substrate | Substrate | 0.5485 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5632 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8472 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9040 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7048 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8498 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6848 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5680 |
| Non-inhibitor | 0.8186 | |
| AMES Toxicity | Non AMES toxic | 0.7323 |
| Carcinogens | Non-carcinogens | 0.9328 |
| Fish Toxicity | High FHMT | 0.9818 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8167 |
| Honey Bee Toxicity | High HBT | 0.8395 |
| Biodegradation | Not ready biodegradable | 0.8131 |
| Acute Oral Toxicity | III | 0.8163 |
| Carcinogenicity (Three-class) | Non-required | 0.5120 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4655 | LogS |
| Caco-2 Permeability | 1.8854 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6982 | LD50, mol/kg |
| Fish Toxicity | 0.3237 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3509 | 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 homopolycyclic compounds |
| Substituents | Cyclohexenone - Organic oxide - Hydrocarbon derivative - Aliphatic homopolycyclic 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