POLY(FORMALDEHYDE-CO-PHENOL)
General Information
| Mainterm | POLY(FORMALDEHYDE-CO-PHENOL) |
| CAS Reg.No.(or other ID) | 9003-35-4 |
| Regnum |
177.2800 175.300 177.2260 177.2600 177.2410 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24754 |
| IUPAC Name | 2-methoxy-6-methylphenol |
| InChI | InChI=1S/C8H6O2/c1-6-4-3-5-7(10-2)8(6)9/h1-5,9H |
| InChI Key | KXGFMDJXCMQABM-UHFFFAOYSA-N |
| Canonical SMILES | [CH]C1=C(C(=CC=C1)O[CH])O |
| Molecular Formula | C8H6O2 |
| Wikipedia | Phenol formaldehyde resin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.134 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 103.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 w B o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g N J i K G M R q A c C M k w B E L u A e A w D A O A A A B A A A I Q A A A A A I A A B C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 134.037 |
| Exact Mass | 134.037 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9321 |
| Human Intestinal Absorption | HIA+ | 0.9922 |
| Caco-2 Permeability | Caco2+ | 0.8849 |
| P-glycoprotein Substrate | Non-substrate | 0.7857 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8599 |
| Non-inhibitor | 0.9366 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8758 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8690 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8033 |
| CYP450 2D6 Substrate | Non-substrate | 0.8385 |
| CYP450 3A4 Substrate | Non-substrate | 0.7166 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7914 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9556 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9541 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7417 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9758 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7367 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9267 |
| Non-inhibitor | 0.9202 | |
| AMES Toxicity | Non AMES toxic | 0.9087 |
| Carcinogens | Non-carcinogens | 0.8364 |
| Fish Toxicity | High FHMT | 0.5674 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8420 |
| Honey Bee Toxicity | High HBT | 0.7954 |
| Biodegradation | Ready biodegradable | 0.7931 |
| Acute Oral Toxicity | III | 0.7260 |
| Carcinogenicity (Three-class) | Warning | 0.5312 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1333 | LogS |
| Caco-2 Permeability | 1.4971 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5840 | LD50, mol/kg |
| Fish Toxicity | 1.0660 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3086 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenoxy compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenoxy compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Carbene - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group. |
From ClassyFire