ETHOXYPROPANOL BUTYL ETHER
General Information
| Mainterm | ETHOXYPROPANOL BUTYL ETHER |
| CAS Reg.No.(or other ID) | 1321-63-7 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57508774 |
| IUPAC Name | 1-(3-ethoxypropoxy)butane |
| InChI | InChI=1S/C9H20O2/c1-3-5-7-11-9-6-8-10-4-2/h3-9H2,1-2H3 |
| InChI Key | BJVNUVBIMGZEPV-UHFFFAOYSA-N |
| Canonical SMILES | CCCCOCCCOCC |
| Molecular Formula | C9H20O2 |
| Wikipedia | ethoxypropanol butyl ether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.257 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 64.6 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A C A C 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 F 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 | 18.5 |
| Monoisotopic Mass | 160.146 |
| Exact Mass | 160.146 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9867 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7211 |
| P-glycoprotein Substrate | Non-substrate | 0.5781 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7787 |
| Non-inhibitor | 0.8690 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8159 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4513 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8897 |
| CYP450 2D6 Substrate | Non-substrate | 0.8338 |
| CYP450 3A4 Substrate | Non-substrate | 0.6545 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7105 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9297 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9245 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8802 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9624 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9001 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6719 |
| Non-inhibitor | 0.7925 | |
| AMES Toxicity | Non AMES toxic | 0.8108 |
| Carcinogens | Carcinogens | 0.6671 |
| Fish Toxicity | High FHMT | 0.6221 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6960 |
| Honey Bee Toxicity | High HBT | 0.7241 |
| Biodegradation | Ready biodegradable | 0.6786 |
| Acute Oral Toxicity | III | 0.8028 |
| Carcinogenicity (Three-class) | Non-required | 0.6172 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7354 | LogS |
| Caco-2 Permeability | 1.2890 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8118 | LD50, mol/kg |
| Fish Toxicity | 1.0582 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6324 | 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