Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-(chloromethyl)oxirane, 2-propenoate
General Information
| Mainterm | Phenol, 4,4'-(1-methylethylidene)bis-, polymer with 2-(chloromethyl)oxirane, 2-propenoate |
| CAS Reg.No.(or other ID) | 55818-57-0 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169944 |
| IUPAC Name | 2-(chloromethyl)oxirane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;prop-2-enoic acid |
| InChI | InChI=1S/C15H16O2.C3H5ClO.C3H4O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-1-3-2-5-3;1-2-3(4)5/h3-10,16-17H,1-2H3;3H,1-2H2;2H,1H2,(H,4,5) |
| InChI Key | RYSXGWPNVZQNNB-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C=CC(=O)O.C1C(O1)CCl |
| Molecular Formula | C21H25ClO5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 392.876 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 303.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 O 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 Y A A A A A A A A A A B Q A A A G g I A C A A A D h e g m E I y D o A A B g C I A i D S C A A C A A A g I A A I i A A G C 8 g I J i K C E R K A c A A k w B E I m I 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 | 90.3 |
| Monoisotopic Mass | 392.139 |
| Exact Mass | 392.139 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| 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+ | 0.5327 |
| Human Intestinal Absorption | HIA+ | 0.9519 |
| Caco-2 Permeability | Caco2+ | 0.5873 |
| P-glycoprotein Substrate | Substrate | 0.6914 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8348 |
| Non-inhibitor | 0.9351 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8488 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8756 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7026 |
| CYP450 2D6 Substrate | Non-substrate | 0.8752 |
| CYP450 3A4 Substrate | Substrate | 0.5857 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7484 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7171 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8946 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6198 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6185 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6408 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9708 |
| Non-inhibitor | 0.8902 | |
| AMES Toxicity | AMES toxic | 0.6467 |
| Carcinogens | Non-carcinogens | 0.7324 |
| Fish Toxicity | High FHMT | 0.9935 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9957 |
| Honey Bee Toxicity | High HBT | 0.7406 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.5818 |
| Carcinogenicity (Three-class) | Non-required | 0.4451 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9396 | LogS |
| Caco-2 Permeability | 0.9973 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7294 | LD50, mol/kg |
| Fish Toxicity | -0.1970 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2630 | pIGC50, ug/L |
From admetSAR