CIS- AND TRANS-2-ISOPROPYL-4-METHYL-1,3-DIOXOLANE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CIS- AND TRANS-2-ISOPROPYL-4-METHYL-1,3-DIOXOLANE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 67879-60-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 98461 |
| IUPAC Name | 4-methyl-2-propan-2-yl-1,3-dioxolane |
| InChI | InChI=1S/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3 |
| InChI Key | NWXXKKDLGZLEGH-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C(C)C |
| Molecular Formula | C7H14O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 130.187 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 90.9 |
| 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 A A A A A S 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 R S w g A M C C A A A B 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 R A A A A A A A i A A A A A A A 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 130.099 |
| Exact Mass | 130.099 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9841 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2+ | 0.5872 |
| P-glycoprotein Substrate | Non-substrate | 0.8296 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7512 |
| Non-inhibitor | 0.9297 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8948 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6165 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8715 |
| CYP450 2D6 Substrate | Non-substrate | 0.8474 |
| CYP450 3A4 Substrate | Non-substrate | 0.5610 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6960 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8291 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9154 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8213 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9559 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8515 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9845 |
| Non-inhibitor | 0.9402 | |
| AMES Toxicity | Non AMES toxic | 0.6326 |
| Carcinogens | Non-carcinogens | 0.6583 |
| Fish Toxicity | Low FHMT | 0.9552 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7699 |
| Honey Bee Toxicity | High HBT | 0.7430 |
| Biodegradation | Ready biodegradable | 0.8794 |
| Acute Oral Toxicity | III | 0.6590 |
| Carcinogenicity (Three-class) | Non-required | 0.4343 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2154 | LogS |
| Caco-2 Permeability | 1.3499 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6336 | LD50, mol/kg |
| Fish Toxicity | 3.0519 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3378 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire