OCTYLPHENOL-FORMALDEHYDE POLYMER
General Information
| Mainterm | OCTYLPHENOL-FORMALDEHYDE POLYMER |
| CAS Reg.No.(or other ID) | 9086-40-2 |
| Regnum |
177.2410 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165789 |
| IUPAC Name | formaldehyde;2-(2,4,4-trimethylpentan-2-yl)phenol |
| InChI | InChI=1S/C14H22O.CH2O/c1-13(2,3)10-14(4,5)11-8-6-7-9-12(11)15;1-2/h6-9,15H,10H2,1-5H3;1H2 |
| InChI Key | RIIPKNZLLQVCRR-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C)CC(C)(C)C1=CC=CC=C1O.C=O |
| Molecular Formula | C15H24O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.355 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 202.0 |
| 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 g 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 | 236.178 |
| Exact Mass | 236.178 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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+ | 0.9433 |
| Human Intestinal Absorption | HIA+ | 0.9892 |
| Caco-2 Permeability | Caco2+ | 0.8658 |
| P-glycoprotein Substrate | Non-substrate | 0.5858 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8619 |
| Non-inhibitor | 0.8195 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8962 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8946 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7395 |
| CYP450 2D6 Substrate | Non-substrate | 0.7236 |
| CYP450 3A4 Substrate | Substrate | 0.5795 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8694 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8125 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6477 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7964 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.5399 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6983 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9609 |
| Non-inhibitor | 0.9361 | |
| AMES Toxicity | Non AMES toxic | 0.9130 |
| Carcinogens | Non-carcinogens | 0.6657 |
| Fish Toxicity | High FHMT | 0.9802 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9645 |
| Honey Bee Toxicity | High HBT | 0.7854 |
| Biodegradation | Not ready biodegradable | 0.9548 |
| Acute Oral Toxicity | III | 0.7362 |
| Carcinogenicity (Three-class) | Non-required | 0.7160 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7885 | LogS |
| Caco-2 Permeability | 1.9177 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3792 | LD50, mol/kg |
| Fish Toxicity | -0.0571 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6740 | pIGC50, ug/L |
From admetSAR