POLY(ACETONE-CO-FORMALDEHYDE-CO-UREA)
General Information
| Mainterm | POLY(ACETONE-CO-FORMALDEHYDE-CO-UREA) |
| CAS Reg.No.(or other ID) | 9003-10-5 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165716 |
| IUPAC Name | formaldehyde;propan-2-one;urea |
| InChI | InChI=1S/C3H6O.CH4N2O.CH2O/c1-3(2)4;2-1(3)4;1-2/h1-2H3;(H4,2,3,4);1H2 |
| InChI Key | NQQBZPIDICCLDG-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)C.C=O.C(=O)(N)N |
| Molecular Formula | C5H12N2O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 148.162 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 57.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j 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 C A S A g A I D A A B A A A A I A I A 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 | 148.085 |
| Exact Mass | 148.085 |
| 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+ | 0.9486 |
| Human Intestinal Absorption | HIA+ | 0.9461 |
| Caco-2 Permeability | Caco2- | 0.7728 |
| P-glycoprotein Substrate | Non-substrate | 0.7542 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8687 |
| Non-inhibitor | 0.9775 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9469 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6737 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8286 |
| CYP450 2D6 Substrate | Non-substrate | 0.8208 |
| CYP450 3A4 Substrate | Non-substrate | 0.7432 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9207 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8684 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9729 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8597 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9751 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9881 |
| Non-inhibitor | 0.9742 | |
| AMES Toxicity | Non AMES toxic | 0.6873 |
| Carcinogens | Non-carcinogens | 0.5920 |
| Fish Toxicity | Low FHMT | 0.7884 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7964 |
| Honey Bee Toxicity | Low HBT | 0.6323 |
| Biodegradation | Ready biodegradable | 0.5737 |
| Acute Oral Toxicity | III | 0.5729 |
| Carcinogenicity (Three-class) | Non-required | 0.7137 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4737 | LogS |
| Caco-2 Permeability | 0.5524 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7767 | LD50, mol/kg |
| Fish Toxicity | 2.7512 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6766 | pIGC50, ug/L |
From admetSAR