POLY(METHYLENEDI-P-PHENYLENE ISOCYANATE-CO-TRIMELLITIC ANHYDRIDE)
General Information
| Mainterm | POLY(METHYLENEDI-P-PHENYLENE ISOCYANATE-CO-TRIMELLITIC ANHYDRIDE) |
| CAS Reg.No.(or other ID) | 25053-57-0 |
| Regnum |
177.2450 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168264 |
| IUPAC Name | 1,3-dioxo-2-benzofuran-5-carboxylic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene |
| InChI | InChI=1S/C15H10N2O2.C9H4O5/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-8H,9H2;1-3H,(H,10,11) |
| InChI Key | ZBIMDPUULDFXSQ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O |
| Molecular Formula | C24H14N2O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 442.383 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Complexity | 640.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 O A A A A A A A A A A A A A A A A A A A A S A A A A A w Y M A A A A A A A E g B U A A A H g A A C A A A D A i B m A A w y I I A B g C o A i T S X A C C A A A k A g A I i A E A b M g I J j K A t Z m C c Q B k w A E I + Y e b 7 v i O y A A C A A A Q A A C Q A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 140.0 |
| Monoisotopic Mass | 442.08 |
| Exact Mass | 442.08 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| 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+ | 0.9817 |
| Human Intestinal Absorption | HIA+ | 0.5226 |
| Caco-2 Permeability | Caco2- | 0.6157 |
| P-glycoprotein Substrate | Non-substrate | 0.7551 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9261 |
| Non-inhibitor | 0.6689 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8430 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5680 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6174 |
| CYP450 2D6 Substrate | Non-substrate | 0.8324 |
| CYP450 3A4 Substrate | Non-substrate | 0.6537 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5106 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7315 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9188 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9120 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9141 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9237 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9907 |
| Non-inhibitor | 0.9634 | |
| AMES Toxicity | Non AMES toxic | 0.7698 |
| Carcinogens | Non-carcinogens | 0.7654 |
| Fish Toxicity | High FHMT | 0.9224 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9186 |
| Honey Bee Toxicity | Low HBT | 0.6971 |
| Biodegradation | Not ready biodegradable | 0.9939 |
| Acute Oral Toxicity | III | 0.4882 |
| Carcinogenicity (Three-class) | Non-required | 0.5556 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6030 | LogS |
| Caco-2 Permeability | 0.4385 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1869 | LD50, mol/kg |
| Fish Toxicity | 0.2868 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7064 | pIGC50, ug/L |
From admetSAR