DI-ISOPROPYL ETHER
General Information
Evaluations
| Evaluation year: | 1979 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 23 |
| Specs Code: | O |
| Report: | TRS 648-JECFA 23/21 |
| Tox Monograph: | NOT PREPARED |
| Specification: | NOT PREPARED |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7914 |
| IUPAC Name | 2-propan-2-yloxypropane |
| InChI | InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3 |
| InChI Key | ZAFNJMIOTHYJRJ-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)OC(C)C |
| Molecular Formula | C6H14O |
| Wikipedia | isopropyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.177 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 33.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C B S g g A I C A 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 A A A A A A A A C 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 A A A = = |
| Topological Polar Surface Area | 9.2 |
| Monoisotopic Mass | 102.104 |
| Exact Mass | 102.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9798 |
| Human Intestinal Absorption | HIA+ | 0.9958 |
| Caco-2 Permeability | Caco2+ | 0.7085 |
| P-glycoprotein Substrate | Non-substrate | 0.8115 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8769 |
| Non-inhibitor | 0.9357 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9249 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6048 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8304 |
| CYP450 2D6 Substrate | Non-substrate | 0.8710 |
| CYP450 3A4 Substrate | Non-substrate | 0.6465 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8662 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9458 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9566 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9178 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9812 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8350 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9469 |
| Non-inhibitor | 0.9249 | |
| AMES Toxicity | Non AMES toxic | 0.8022 |
| Carcinogens | Carcinogens | 0.7878 |
| Fish Toxicity | Low FHMT | 0.5853 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9873 |
| Honey Bee Toxicity | High HBT | 0.9042 |
| Biodegradation | Not ready biodegradable | 0.5140 |
| Acute Oral Toxicity | IV | 0.6481 |
| Carcinogenicity (Three-class) | Warning | 0.4812 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8692 | LogS |
| Caco-2 Permeability | 1.3836 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0496 | LD50, mol/kg |
| Fish Toxicity | 2.7705 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.6967 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire