PEG OLEYL ETHER
General Information
| Mainterm | PEG OLEYL ETHER |
| CAS Reg.No.(or other ID) | 9004-98-2 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5364713 |
| IUPAC Name | 2-[(Z)-octadec-9-enoxy]ethanol |
| InChI | InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9- |
| InChI Key | KWVPFECTOKLOBL-KTKRTIGZSA-N |
| Canonical SMILES | CCCCCCCCC=CCCCCCCCCOCCO |
| Molecular Formula | C20H40O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 312.538 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 18 |
| Complexity | 214.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 M 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 C A A A C A C g g A I C A A A A B g C A A C B C A A A A A A A g A A A I C A A A A A g B E A I A A Q A C A A A E g A A L A A O A w K 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 | 29.5 |
| Monoisotopic Mass | 312.303 |
| Exact Mass | 312.303 |
| XLogP3 | None |
| XLogP3-AA | 7.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9580 |
| Human Intestinal Absorption | HIA+ | 0.9963 |
| Caco-2 Permeability | Caco2+ | 0.6627 |
| P-glycoprotein Substrate | Substrate | 0.5707 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6218 |
| Non-inhibitor | 0.5985 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8510 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5155 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7847 |
| CYP450 2D6 Substrate | Non-substrate | 0.8309 |
| CYP450 3A4 Substrate | Non-substrate | 0.6645 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7474 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9158 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9334 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8781 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9160 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9315 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7787 |
| Non-inhibitor | 0.6481 | |
| AMES Toxicity | Non AMES toxic | 0.9324 |
| Carcinogens | Non-carcinogens | 0.5472 |
| Fish Toxicity | High FHMT | 0.7463 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6991 |
| Honey Bee Toxicity | High HBT | 0.6925 |
| Biodegradation | Ready biodegradable | 0.7135 |
| Acute Oral Toxicity | III | 0.8461 |
| Carcinogenicity (Three-class) | Non-required | 0.7017 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5701 | LogS |
| Caco-2 Permeability | 1.1252 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8703 | LD50, mol/kg |
| Fish Toxicity | 2.6996 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0708 | 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 - Primary alcohol - Alcohol - 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