EPICHLOROHYDRIN-PHENOLFORMALDEHYDE RESIN
General Information
| Mainterm | EPICHLOROHYDRIN-PHENOLFORMALDEHYDE RESIN |
| CAS Reg.No.(or other ID) | 9003-36-5 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 197114 |
| IUPAC Name | 2-(chloromethyl)oxirane;formaldehyde;phenol |
| InChI | InChI=1S/C6H6O.C3H5ClO.CH2O/c7-6-4-2-1-3-5-6;4-1-3-2-5-3;1-2/h1-5,7H;3H,1-2H2;1H2 |
| InChI Key | IRJIVOLJTYKLEH-UHFFFAOYSA-N |
| Canonical SMILES | C=O.C1C(O1)CCl.C1=CC=C(C=C1)O |
| Molecular Formula | C10H13ClO3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 216.661 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 86.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A E A A A A A A A A A A A A E g 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 I A C A A A C B e g k E I w B o A A B g C I A C B C g A A C A A A g I A A I i A A G C 4 g I J i K C E R K A c A A k w B E I m A e A Q 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 A A A A A A A = = |
| Topological Polar Surface Area | 49.8 |
| Monoisotopic Mass | 216.055 |
| Exact Mass | 216.055 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8279 |
| Human Intestinal Absorption | HIA+ | 0.9904 |
| Caco-2 Permeability | Caco2+ | 0.6633 |
| P-glycoprotein Substrate | Non-substrate | 0.6515 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9374 |
| Non-inhibitor | 0.9589 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8207 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8738 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7714 |
| CYP450 2D6 Substrate | Non-substrate | 0.8644 |
| CYP450 3A4 Substrate | Non-substrate | 0.6886 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6234 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8400 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9237 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5723 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6776 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8477 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8658 |
| Non-inhibitor | 0.9494 | |
| AMES Toxicity | AMES toxic | 0.9086 |
| Carcinogens | Non-carcinogens | 0.7376 |
| Fish Toxicity | High FHMT | 0.8550 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9660 |
| Honey Bee Toxicity | High HBT | 0.7077 |
| Biodegradation | Not ready biodegradable | 0.8839 |
| Acute Oral Toxicity | III | 0.5832 |
| Carcinogenicity (Three-class) | Danger | 0.4669 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1027 | LogS |
| Caco-2 Permeability | 1.5590 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7233 | LD50, mol/kg |
| Fish Toxicity | 0.5389 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5375 | pIGC50, ug/L |
From admetSAR