POLY(FORMALDEHYDE-CO-P-TERT-AMYLPHENOL)
General Information
| Mainterm | POLY(FORMALDEHYDE-CO-P-TERT-AMYLPHENOL) |
| CAS Reg.No.(or other ID) | 27553-53-3 |
| Regnum |
175.300 178.2010 177.2410 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168710 |
| IUPAC Name | formaldehyde;4-(2-methylbutan-2-yl)phenol |
| InChI | InChI=1S/C11H16O.CH2O/c1-4-11(2,3)9-5-7-10(12)8-6-9;1-2/h5-8,12H,4H2,1-3H3;1H2 |
| InChI Key | RWUZOUOJQMQUMW-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)(C)C1=CC=C(C=C1)O.C=O |
| Molecular Formula | C12H18O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.274 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 134.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 g 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 P A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 194.131 |
| Exact Mass | 194.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8878 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8517 |
| P-glycoprotein Substrate | Non-substrate | 0.5862 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7832 |
| Non-inhibitor | 0.8542 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9238 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8084 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8098 |
| CYP450 2D6 Substrate | Non-substrate | 0.8156 |
| CYP450 3A4 Substrate | Substrate | 0.5102 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5212 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7501 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7975 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9027 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5649 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8755 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9638 |
| Non-inhibitor | 0.9445 | |
| AMES Toxicity | Non AMES toxic | 0.9454 |
| Carcinogens | Non-carcinogens | 0.5260 |
| Fish Toxicity | High FHMT | 0.9733 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9948 |
| Honey Bee Toxicity | High HBT | 0.8313 |
| Biodegradation | Not ready biodegradable | 0.9077 |
| Acute Oral Toxicity | III | 0.8423 |
| Carcinogenicity (Three-class) | Non-required | 0.6647 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9271 | LogS |
| Caco-2 Permeability | 1.7809 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9348 | LD50, mol/kg |
| Fish Toxicity | 0.7479 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5102 | pIGC50, ug/L |
From admetSAR