POLY(FORMALDEHYDE-CO-XYLENE)
General Information
| Mainterm | POLY(FORMALDEHYDE-CO-XYLENE) |
| CAS Reg.No.(or other ID) | 9006-24-0 |
| Regnum |
175.380 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165724 |
| IUPAC Name | formaldehyde;1,2-xylene |
| InChI | InChI=1S/C8H10.CH2O/c1-7-5-3-4-6-8(7)2;1-2/h3-6H,1-2H3;1H2 |
| InChI Key | ZCJGPLOQDMFGAR-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1C.C=O |
| Molecular Formula | C9H12O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 136.194 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 58.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C A G A I y A I A A A A C I A i B C g A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A c A g I A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 136.089 |
| Exact Mass | 136.089 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9850 |
| Human Intestinal Absorption | HIA+ | 0.9917 |
| Caco-2 Permeability | Caco2+ | 0.9186 |
| P-glycoprotein Substrate | Non-substrate | 0.7533 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8964 |
| Non-inhibitor | 0.9902 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8811 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7334 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8176 |
| CYP450 2D6 Substrate | Non-substrate | 0.8903 |
| CYP450 3A4 Substrate | Non-substrate | 0.7410 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5875 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9294 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9414 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8213 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9185 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8078 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9481 |
| Non-inhibitor | 0.9583 | |
| AMES Toxicity | Non AMES toxic | 0.8337 |
| Carcinogens | Non-carcinogens | 0.5796 |
| Fish Toxicity | High FHMT | 0.9423 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9974 |
| Honey Bee Toxicity | High HBT | 0.6475 |
| Biodegradation | Not ready biodegradable | 0.6086 |
| Acute Oral Toxicity | III | 0.8926 |
| Carcinogenicity (Three-class) | Non-required | 0.7176 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9489 | LogS |
| Caco-2 Permeability | 2.1297 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6683 | LD50, mol/kg |
| Fish Toxicity | 1.0658 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4863 | pIGC50, ug/L |
From admetSAR