POLY(3,5-DIMETHYLPHENOL-CO-FORMALDEHYDE)
General Information
| Mainterm | POLY(3,5-DIMETHYLPHENOL-CO-FORMALDEHYDE) |
| CAS Reg.No.(or other ID) | 25086-35-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168282 |
| IUPAC Name | 3,5-dimethylphenol;formaldehyde |
| InChI | InChI=1S/C8H10O.CH2O/c1-6-3-7(2)5-8(9)4-6;1-2/h3-5,9H,1-2H3;1H2 |
| InChI Key | CHDQVBAPUJDYOV-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(=CC(=C1)O)C.C=O |
| Molecular Formula | C9H12O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.193 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 82.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A I y B o A A A g C I A i B C g A A C A A A g I A A A i A A G C I g I J i K C E R K A c A A k w B E I m A e A w F A O A A A D A A A A A A A A A A Y A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 152.084 |
| Exact Mass | 152.084 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.8273 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.9330 |
| P-glycoprotein Substrate | Non-substrate | 0.7437 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9435 |
| Non-inhibitor | 0.9806 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8892 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8708 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7961 |
| CYP450 2D6 Substrate | Non-substrate | 0.8351 |
| CYP450 3A4 Substrate | Non-substrate | 0.6506 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5632 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9715 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9537 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8737 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6382 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9369 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9225 |
| Non-inhibitor | 0.9665 | |
| AMES Toxicity | Non AMES toxic | 0.9506 |
| Carcinogens | Non-carcinogens | 0.7047 |
| Fish Toxicity | High FHMT | 0.8949 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9809 |
| Honey Bee Toxicity | High HBT | 0.8126 |
| Biodegradation | Ready biodegradable | 0.6626 |
| Acute Oral Toxicity | III | 0.9208 |
| Carcinogenicity (Three-class) | Non-required | 0.7304 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8093 | LogS |
| Caco-2 Permeability | 1.8742 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0482 | LD50, mol/kg |
| Fish Toxicity | 1.5271 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3498 | pIGC50, ug/L |
From admetSAR