POLY(2-CRESOL-CO-FORMALDEHYDE)
General Information
| Mainterm | POLY(2-CRESOL-CO-FORMALDEHYDE) |
| CAS Reg.No.(or other ID) | 25053-96-7 |
| Regnum |
175.300 177.2410 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168265 |
| IUPAC Name | formaldehyde;2-methylphenol |
| InChI | InChI=1S/C7H8O.CH2O/c1-6-4-2-3-5-7(6)8;1-2/h2-5,8H,1H3;1H2 |
| InChI Key | VOOLKNUJNPZAHE-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC=CC=C1O.C=O |
| Molecular Formula | C8H10O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 72.8 |
| 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 I 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 C A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 138.068 |
| Exact Mass | 138.068 |
| 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+ | 0.8664 |
| Human Intestinal Absorption | HIA+ | 0.9960 |
| Caco-2 Permeability | Caco2+ | 0.9398 |
| P-glycoprotein Substrate | Non-substrate | 0.7388 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9241 |
| Non-inhibitor | 0.9865 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8809 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9240 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7460 |
| CYP450 2D6 Substrate | Non-substrate | 0.8026 |
| CYP450 3A4 Substrate | Non-substrate | 0.6871 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5372 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9560 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9573 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8180 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8597 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8822 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9004 |
| Non-inhibitor | 0.9589 | |
| AMES Toxicity | Non AMES toxic | 0.9024 |
| Carcinogens | Non-carcinogens | 0.8035 |
| Fish Toxicity | High FHMT | 0.9270 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9681 |
| Honey Bee Toxicity | High HBT | 0.7483 |
| Biodegradation | Ready biodegradable | 0.7352 |
| Acute Oral Toxicity | III | 0.8383 |
| Carcinogenicity (Three-class) | Non-required | 0.6852 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2023 | LogS |
| Caco-2 Permeability | 1.9152 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1958 | LD50, mol/kg |
| Fish Toxicity | 0.9402 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0295 | pIGC50, ug/L |
From admetSAR