THEASPIRANE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | THEASPIRANE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 36431-72-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61953 |
| IUPAC Name | 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene |
| InChI | InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3 |
| InChI Key | GYUZHTWCNKINPY-UHFFFAOYSA-N |
| Canonical SMILES | CC1CCC2(O1)C(=CCCC2(C)C)C |
| Molecular Formula | C13H22O |
| Wikipedia | Theaspirane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.318 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 264.0 |
| 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 S A A A A A g 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 l 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 w P A 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 | 9.2 |
| Monoisotopic Mass | 194.167 |
| Exact Mass | 194.167 |
| 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+ | 0.9628 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6693 |
| P-glycoprotein Substrate | Substrate | 0.5188 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5710 |
| Non-inhibitor | 0.5080 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7853 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4451 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8436 |
| CYP450 2D6 Substrate | Non-substrate | 0.8454 |
| CYP450 3A4 Substrate | Substrate | 0.6212 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6067 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7369 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9380 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8842 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7184 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7703 |
| Non-inhibitor | 0.8537 | |
| AMES Toxicity | Non AMES toxic | 0.9610 |
| Carcinogens | Non-carcinogens | 0.7990 |
| Fish Toxicity | High FHMT | 0.7602 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8910 |
| Honey Bee Toxicity | High HBT | 0.8548 |
| Biodegradation | Ready biodegradable | 0.5874 |
| Acute Oral Toxicity | III | 0.8117 |
| Carcinogenicity (Three-class) | Non-required | 0.4830 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1491 | LogS |
| Caco-2 Permeability | 1.4475 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8512 | LD50, mol/kg |
| Fish Toxicity | 0.6723 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4559 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire