POLY(BISPHENOL A-CO-CARBONIC ACID)
General Information
| Mainterm | POLY(BISPHENOL A-CO-CARBONIC ACID) |
| CAS Reg.No.(or other ID) | 25037-45-0 |
| Regnum |
177.1200 177.1580 178.1005 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 159987 |
| IUPAC Name | carbonic acid;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol |
| InChI | InChI=1S/C15H16O2.CH2O3/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;2-1(3)4/h3-10,16-17H,1-2H3;(H2,2,3,4) |
| InChI Key | XSXWYGABGYBZRM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C(=O)(O)O |
| Molecular Formula | C16H18O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.315 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Complexity | 236.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 O 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 Y A A A A A A A A A A B Q A A A G g A A C A A A D g S A m A A y D o A A A g C I A i B C C 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 | 98.0 |
| Monoisotopic Mass | 290.115 |
| Exact Mass | 290.115 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| 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+ | 0.5522 |
| Human Intestinal Absorption | HIA+ | 0.9881 |
| Caco-2 Permeability | Caco2+ | 0.6550 |
| P-glycoprotein Substrate | Substrate | 0.5370 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9329 |
| Non-inhibitor | 0.9789 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8974 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9222 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7172 |
| CYP450 2D6 Substrate | Non-substrate | 0.8780 |
| CYP450 3A4 Substrate | Substrate | 0.5067 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8865 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5905 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9382 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8723 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7716 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8660 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9824 |
| Non-inhibitor | 0.9294 | |
| AMES Toxicity | Non AMES toxic | 0.9458 |
| Carcinogens | Non-carcinogens | 0.7768 |
| Fish Toxicity | High FHMT | 0.9886 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8836 |
| Honey Bee Toxicity | High HBT | 0.8053 |
| Biodegradation | Not ready biodegradable | 0.9366 |
| Acute Oral Toxicity | III | 0.7809 |
| Carcinogenicity (Three-class) | Non-required | 0.6961 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9963 | LogS |
| Caco-2 Permeability | 0.5715 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3806 | LD50, mol/kg |
| Fish Toxicity | 0.3170 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8894 | pIGC50, ug/L |
From admetSAR