POLY(BENZOFURAN-CO-INDENE)
General Information
| Mainterm | POLY(BENZOFURAN-CO-INDENE) |
| CAS Reg.No.(or other ID) | 35343-70-5 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169687 |
| IUPAC Name | 1-benzofuran;1H-indene |
| InChI | InChI=1S/C9H8.C8H6O/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8/h1-6H,7H2;1-6H |
| InChI Key | KPAPHODVWOVUJL-UHFFFAOYSA-N |
| Canonical SMILES | C1C=CC2=CC=CC=C21.C1=CC=C2C(=C1)C=CO2 |
| Molecular Formula | C17H14O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.298 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 225.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 4 I A A A A A A A A A A A A A A A A A A A A S I A A A A w Y A A A A A A A A E g B 9 A A A G g A A A A A A D A S g m A I w B s A A B E C I A q h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C O S C k w B E I q Y e I y K C O g A A A A A A Y A A A A A A A A A D A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 13.1 |
| Monoisotopic Mass | 234.104 |
| Exact Mass | 234.104 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9922 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6886 |
| P-glycoprotein Substrate | Non-substrate | 0.6835 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6798 |
| Inhibitor | 0.5289 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7632 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4852 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7496 |
| CYP450 2D6 Substrate | Non-substrate | 0.8871 |
| CYP450 3A4 Substrate | Non-substrate | 0.7427 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9144 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5477 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.6649 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.9375 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9002 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.9191 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8349 |
| Non-inhibitor | 0.8729 | |
| AMES Toxicity | AMES toxic | 0.9073 |
| Carcinogens | Non-carcinogens | 0.8655 |
| Fish Toxicity | High FHMT | 0.8819 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9978 |
| Honey Bee Toxicity | High HBT | 0.7872 |
| Biodegradation | Not ready biodegradable | 0.8759 |
| Acute Oral Toxicity | III | 0.6555 |
| Carcinogenicity (Three-class) | Danger | 0.5172 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.7490 | LogS |
| Caco-2 Permeability | 1.6507 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6423 | LD50, mol/kg |
| Fish Toxicity | -0.3673 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5414 | pIGC50, ug/L |
From admetSAR