3,3,5-Trimethylcyclohexan-1-one
General Information
| Chemical name | 3,3,5-Trimethylcyclohexan-1-one |
| CAS number | 873-94-9 |
| Flavouring type | substances |
| FL No. | 07.203 |
| 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 | 13398 |
| IUPAC Name | 3,3,5-trimethylcyclohexan-1-one |
| InChI | InChI=1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3 |
| InChI Key | POSWICCRDBKBMH-UHFFFAOYSA-N |
| Canonical SMILES | CC1CC(=O)CC(C1)(C)C |
| Molecular Formula | C9H16O |
| Wikipedia | 3,3,5-trimethylcyclohexanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.226 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 147.0 |
| 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 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 w S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i E A P A A A A A A A A A A A A A A Q A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 140.12 |
| Exact Mass | 140.12 |
| XLogP3 | None |
| XLogP3-AA | 2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9772 |
| Human Intestinal Absorption | HIA+ | 0.9967 |
| Caco-2 Permeability | Caco2+ | 0.7981 |
| P-glycoprotein Substrate | Non-substrate | 0.7131 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7457 |
| Non-inhibitor | 0.9357 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8794 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6733 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8335 |
| CYP450 2D6 Substrate | Non-substrate | 0.8428 |
| CYP450 3A4 Substrate | Substrate | 0.5484 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8686 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8435 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9461 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9301 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9439 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9695 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9646 |
| Non-inhibitor | 0.9004 | |
| AMES Toxicity | Non AMES toxic | 0.9287 |
| Carcinogens | Non-carcinogens | 0.6597 |
| Fish Toxicity | Low FHMT | 0.5931 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6983 |
| Honey Bee Toxicity | High HBT | 0.8124 |
| Biodegradation | Not ready biodegradable | 0.8084 |
| Acute Oral Toxicity | III | 0.6964 |
| Carcinogenicity (Three-class) | Non-required | 0.5526 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5893 | LogS |
| Caco-2 Permeability | 1.7670 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0100 | LD50, mol/kg |
| Fish Toxicity | 2.9203 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4185 | 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 homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic 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