ALLYL GLYCIDYL ETHER
General Information
| Mainterm | ALLYL GLYCIDYL ETHER |
| CAS Reg.No.(or other ID) | 106-92-3 |
| Regnum |
177.2280 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7838 |
| IUPAC Name | 2-(prop-2-enoxymethyl)oxirane |
| InChI | InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2 |
| InChI Key | LSWYGACWGAICNM-UHFFFAOYSA-N |
| Canonical SMILES | C=CCOCC1CO1 |
| Molecular Formula | C6H10O2 |
| Wikipedia | allyl glycidyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.144 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 80.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M A A A A A A A A A A A A A A A E 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 G g A A A A A A C B S g g A I A A A A A B A C A A C B C A A A A A A A A A A A I A A A A A A A B B A A A I Q A C A A A B A A A C 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 = = |
| Topological Polar Surface Area | 21.8 |
| Monoisotopic Mass | 114.068 |
| Exact Mass | 114.068 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9864 |
| Human Intestinal Absorption | HIA+ | 0.9873 |
| Caco-2 Permeability | Caco2+ | 0.5290 |
| P-glycoprotein Substrate | Non-substrate | 0.6442 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5603 |
| Non-inhibitor | 0.5832 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7714 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4654 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9011 |
| CYP450 2D6 Substrate | Non-substrate | 0.8530 |
| CYP450 3A4 Substrate | Non-substrate | 0.7227 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6498 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7779 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9167 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5244 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9585 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7247 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7709 |
| Non-inhibitor | 0.9303 | |
| AMES Toxicity | AMES toxic | 0.9701 |
| Carcinogens | Non-carcinogens | 0.5952 |
| Fish Toxicity | Low FHMT | 0.5653 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7937 |
| Honey Bee Toxicity | High HBT | 0.7743 |
| Biodegradation | Not ready biodegradable | 0.8446 |
| Acute Oral Toxicity | III | 0.8371 |
| Carcinogenicity (Three-class) | Non-required | 0.6945 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3489 | LogS |
| Caco-2 Permeability | 1.2918 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8847 | LD50, mol/kg |
| Fish Toxicity | 1.5347 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2483 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Epoxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Epoxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). |
From ClassyFire