GLYOXAL-UREA POLYMER
General Information
| Mainterm | GLYOXAL-UREA POLYMER |
| CAS Reg.No.(or other ID) | 53037-34-6 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6452764 |
| IUPAC Name | oxaldehyde;urea |
| InChI | InChI=1S/C2H2O2.CH4N2O/c3-1-2-4;2-1(3)4/h1-2H;(H4,2,3,4) |
| InChI Key | ZQUAGYUZGXDEIA-UHFFFAOYSA-N |
| Canonical SMILES | C(=O)C=O.C(=O)(N)N |
| Molecular Formula | C3H6N2O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 118.092 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 54.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B D 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 H g A Q A A A A A A C g g A I B A A B A A A A I A A g Q 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 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 | 103.0 |
| Monoisotopic Mass | 118.038 |
| Exact Mass | 118.038 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9702 |
| Human Intestinal Absorption | HIA+ | 0.9358 |
| Caco-2 Permeability | Caco2- | 0.8731 |
| P-glycoprotein Substrate | Non-substrate | 0.8306 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9619 |
| Non-inhibitor | 0.9795 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9551 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5528 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8227 |
| CYP450 2D6 Substrate | Non-substrate | 0.8209 |
| CYP450 3A4 Substrate | Non-substrate | 0.8371 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9564 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9072 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9783 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9623 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9796 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9889 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9930 |
| Non-inhibitor | 0.9851 | |
| AMES Toxicity | Non AMES toxic | 0.6611 |
| Carcinogens | Non-carcinogens | 0.7290 |
| Fish Toxicity | Low FHMT | 0.9449 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6548 |
| Honey Bee Toxicity | Low HBT | 0.7106 |
| Biodegradation | Ready biodegradable | 0.6125 |
| Acute Oral Toxicity | IV | 0.6569 |
| Carcinogenicity (Three-class) | Non-required | 0.7097 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3853 | LogS |
| Caco-2 Permeability | 0.3557 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.8926 | LD50, mol/kg |
| Fish Toxicity | 2.4976 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4213 | 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 | Not available |
| Substituents | Urea - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - 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