GLYOXAL-UREA-FORMALDEHYDE CONDENSATE
General Information
| Mainterm | GLYOXAL-UREA-FORMALDEHYDE CONDENSATE |
| CAS Reg.No.(or other ID) | 27013-01-0 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168641 |
| IUPAC Name | formaldehyde;oxaldehyde;urea |
| InChI | InChI=1S/C2H2O2.CH4N2O.CH2O/c3-1-2-4;2-1(3)4;1-2/h1-2H;(H4,2,3,4);1H2 |
| InChI Key | FLKMBHCGHUZQFC-UHFFFAOYSA-N |
| Canonical SMILES | C=O.C(=O)C=O.C(=O)(N)N |
| Molecular Formula | C4H8N2O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.118 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 56.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j O 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 | 120.0 |
| Monoisotopic Mass | 148.048 |
| Exact Mass | 148.048 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9616 |
| Human Intestinal Absorption | HIA+ | 0.6370 |
| Caco-2 Permeability | Caco2- | 0.8257 |
| P-glycoprotein Substrate | Non-substrate | 0.8169 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9491 |
| Non-inhibitor | 0.9796 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9548 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4993 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8512 |
| CYP450 2D6 Substrate | Non-substrate | 0.8245 |
| CYP450 3A4 Substrate | Non-substrate | 0.8120 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9477 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8920 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9653 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9353 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9329 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9907 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9933 |
| Non-inhibitor | 0.9862 | |
| AMES Toxicity | Non AMES toxic | 0.6204 |
| Carcinogens | Non-carcinogens | 0.7439 |
| Fish Toxicity | Low FHMT | 0.7490 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5876 |
| Honey Bee Toxicity | Low HBT | 0.7060 |
| Biodegradation | Ready biodegradable | 0.5532 |
| Acute Oral Toxicity | IV | 0.5163 |
| Carcinogenicity (Three-class) | Non-required | 0.7026 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0823 | LogS |
| Caco-2 Permeability | 0.0979 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3736 | LD50, mol/kg |
| Fish Toxicity | 1.9670 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1826 | pIGC50, ug/L |
From admetSAR