POLYURETHANE RESINS
General Information
| Mainterm | POLYURETHANE RESINS |
| CAS Reg.No.(or other ID) | 9009-54-5 |
| Regnum |
175.105 177.1680 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12254 |
| IUPAC Name | ethylurea |
| InChI | InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) |
| InChI Key | RYECOJGRJDOGPP-UHFFFAOYSA-N |
| Canonical SMILES | CCNC(=O)N |
| Molecular Formula | C3H8N2O |
| Wikipedia | N-ethylurea |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.11 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 52.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B D 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 H g A Q A A A A A A D B A A Q D A A L A A A A I A A A A E A A A A A A A A A A A A I A I A A C A A A A A A A A A A A A A F 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 = = |
| Topological Polar Surface Area | 55.1 |
| Monoisotopic Mass | 88.064 |
| Exact Mass | 88.064 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9776 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2- | 0.7027 |
| P-glycoprotein Substrate | Non-substrate | 0.7042 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9603 |
| Non-inhibitor | 0.9563 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9089 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5366 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7917 |
| CYP450 2D6 Substrate | Non-substrate | 0.7587 |
| CYP450 3A4 Substrate | Non-substrate | 0.8305 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9216 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7870 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9715 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9180 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9432 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9331 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9684 |
| Non-inhibitor | 0.9641 | |
| AMES Toxicity | AMES toxic | 0.5378 |
| Carcinogens | Non-carcinogens | 0.6216 |
| Fish Toxicity | Low FHMT | 0.9476 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6269 |
| Honey Bee Toxicity | Low HBT | 0.6313 |
| Biodegradation | Not ready biodegradable | 0.5207 |
| Acute Oral Toxicity | III | 0.5860 |
| Carcinogenicity (Three-class) | Non-required | 0.6089 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3908 | LogS |
| Caco-2 Permeability | 0.8102 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6224 | LD50, mol/kg |
| Fish Toxicity | 3.5174 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4998 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Ureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Ureas |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Urea - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group. |
From ClassyFire