TETRAHYDRO-PSEUDO-IONONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TETRAHYDRO-PSEUDO-IONONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4433-36-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 102604 |
| IUPAC Name | 6,10-dimethylundec-9-en-2-one |
| InChI | InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3 |
| InChI Key | LGVYUZVANMHKHV-UHFFFAOYSA-N |
| Canonical SMILES | CC(CCCC(=O)C)CCC=C(C)C |
| Molecular Formula | C13H24O |
| Wikipedia | tetrahydro-pseudo-ionone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.334 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 7 |
| Complexity | 187.0 |
| 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 A 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 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 A g A A B I A A Q A A A A A A g A A I A A M I i M 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 | 196.183 |
| Exact Mass | 196.183 |
| XLogP3 | None |
| XLogP3-AA | 4.1 |
| 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+ | 0.9542 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.7699 |
| P-glycoprotein Substrate | Non-substrate | 0.5796 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6168 |
| Inhibitor | 0.5144 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8418 |
| Distribution | ||
| Subcellular localization | Nucleus | 0.4369 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8526 |
| CYP450 2D6 Substrate | Non-substrate | 0.8439 |
| CYP450 3A4 Substrate | Substrate | 0.5175 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5346 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9086 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9612 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9062 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9623 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7543 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6864 |
| Non-inhibitor | 0.8288 | |
| AMES Toxicity | Non AMES toxic | 0.9537 |
| Carcinogens | Carcinogens | 0.5494 |
| Fish Toxicity | High FHMT | 0.9070 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9921 |
| Honey Bee Toxicity | High HBT | 0.8302 |
| Biodegradation | Ready biodegradable | 0.9050 |
| Acute Oral Toxicity | III | 0.8221 |
| Carcinogenicity (Three-class) | Non-required | 0.6029 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1415 | LogS |
| Caco-2 Permeability | 1.3470 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5625 | LD50, mol/kg |
| Fish Toxicity | 0.6703 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9493 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire