POLY(FORMALDEHYDE-CO-TRIETHYLENETETRAMINE-CO-UREA)
General Information
| Mainterm | POLY(FORMALDEHYDE-CO-TRIETHYLENETETRAMINE-CO-UREA) |
| CAS Reg.No.(or other ID) | 28432-94-2 |
| Regnum |
175.300 176.180 177.1200 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168804 |
| IUPAC Name | N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;formaldehyde;urea |
| InChI | InChI=1S/C6H18N4.CH4N2O.CH2O/c7-1-3-9-5-6-10-4-2-8;2-1(3)4;1-2/h9-10H,1-8H2;(H4,2,3,4);1H2 |
| InChI Key | AYWUNJMKIBSWIX-UHFFFAOYSA-N |
| Canonical SMILES | C=O.C(CNCCNCCN)N.C(=O)(N)N |
| Molecular Formula | C8H24N6O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.32 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Complexity | 80.7 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z s A A A A A A A A A A A A A A A A A A A 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 Y B A A L A A A A I A A A A k A A A A A A A A A A A A I A I A A A A Q A A A A A A Q A A A A E A C A A A A A A A A A A A A A A A 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 | 162.0 |
| Monoisotopic Mass | 236.196 |
| Exact Mass | 236.196 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.9177 |
| Human Intestinal Absorption | HIA+ | 0.6711 |
| Caco-2 Permeability | Caco2- | 0.6583 |
| P-glycoprotein Substrate | Substrate | 0.6236 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8321 |
| Non-inhibitor | 0.9745 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8073 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5051 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8612 |
| CYP450 2D6 Substrate | Non-substrate | 0.7394 |
| CYP450 3A4 Substrate | Non-substrate | 0.8049 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8975 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8272 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9576 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8607 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8929 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9755 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6440 |
| Non-inhibitor | 0.9075 | |
| AMES Toxicity | AMES toxic | 0.6431 |
| Carcinogens | Non-carcinogens | 0.7627 |
| Fish Toxicity | High FHMT | 0.5586 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5617 |
| Honey Bee Toxicity | Low HBT | 0.7556 |
| Biodegradation | Not ready biodegradable | 0.5684 |
| Acute Oral Toxicity | III | 0.6710 |
| Carcinogenicity (Three-class) | Non-required | 0.6345 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5578 | LogS |
| Caco-2 Permeability | 0.2812 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0685 | LD50, mol/kg |
| Fish Toxicity | 2.2760 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3365 | pIGC50, ug/L |
From admetSAR