TETRAHYDRO-4-METHYL-2-(2-METHYLPROPEN-1-YL)PYRAN
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | TETRAHYDRO-4-METHYL-2-(2-METHYLPROPEN-1-YL)PYRAN |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 16409-43-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 27866 |
| IUPAC Name | 4-methyl-2-(2-methylprop-1-enyl)oxane |
| InChI | InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3 |
| InChI Key | CZCBTSFUTPZVKJ-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCOC(C1)C=C(C)C |
| Molecular Formula | C10H18O |
| Wikipedia | rose oxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 145.0 |
| 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 k 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 R S g g A I C A A A A B A C A A i B C A A A A A A A g A A A A C A A A A A g A B A I A I Q A C E A A E g A A I I A O A Q A A 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 | 9.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9405 |
| Human Intestinal Absorption | HIA+ | 0.9948 |
| Caco-2 Permeability | Caco2+ | 0.7173 |
| P-glycoprotein Substrate | Non-substrate | 0.5171 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7243 |
| Non-inhibitor | 0.8774 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7472 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4661 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8726 |
| CYP450 2D6 Substrate | Non-substrate | 0.7898 |
| CYP450 3A4 Substrate | Substrate | 0.5423 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5646 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8386 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9235 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7488 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8712 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7988 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6642 |
| Non-inhibitor | 0.8386 | |
| AMES Toxicity | Non AMES toxic | 0.9011 |
| Carcinogens | Non-carcinogens | 0.7906 |
| Fish Toxicity | Low FHMT | 0.5769 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9413 |
| Honey Bee Toxicity | High HBT | 0.7976 |
| Biodegradation | Ready biodegradable | 0.8802 |
| Acute Oral Toxicity | III | 0.8180 |
| Carcinogenicity (Three-class) | Non-required | 0.4956 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9926 | LogS |
| Caco-2 Permeability | 1.6480 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5233 | LD50, mol/kg |
| Fish Toxicity | 1.3898 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7087 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxane - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
From ClassyFire