POLY(ETHYLENE OXIDE-CO-PROPYLENE OXIDE), BLOCK
General Information
| Mainterm | POLY(ETHYLENE OXIDE-CO-PROPYLENE OXIDE), BLOCK |
| CAS Reg.No.(or other ID) | 106392-12-5 |
| Regnum |
176.170 178.3400 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24751 |
| IUPAC Name | 2-methyloxirane;oxirane |
| InChI | InChI=1S/C3H6O.C2H4O/c1-3-2-4-3;1-2-3-1/h3H,2H2,1H3;1-2H2 |
| InChI Key | RVGRUAULSDPKGF-UHFFFAOYSA-N |
| Canonical SMILES | CC1CO1.C1CO1 |
| Molecular Formula | C5H10O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.133 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 36.7 |
| 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 i Q 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 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 A = = |
| Topological Polar Surface Area | 25.1 |
| Monoisotopic Mass | 102.068 |
| Exact Mass | 102.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9702 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6493 |
| P-glycoprotein Substrate | Non-substrate | 0.6137 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9246 |
| Non-inhibitor | 0.9794 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8244 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5431 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8092 |
| CYP450 2D6 Substrate | Non-substrate | 0.8245 |
| CYP450 3A4 Substrate | Non-substrate | 0.7149 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6695 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8656 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9365 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7930 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9822 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9644 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8899 |
| Non-inhibitor | 0.9654 | |
| AMES Toxicity | AMES toxic | 0.8136 |
| Carcinogens | Non-carcinogens | 0.6969 |
| Fish Toxicity | Low FHMT | 0.9777 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9659 |
| Honey Bee Toxicity | High HBT | 0.6801 |
| Biodegradation | Ready biodegradable | 0.8189 |
| Acute Oral Toxicity | II | 0.5595 |
| Carcinogenicity (Three-class) | Non-required | 0.4216 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6515 | LogS |
| Caco-2 Permeability | 1.8029 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4982 | LD50, mol/kg |
| Fish Toxicity | 3.1832 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9729 | 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 | Not available |
| 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