POLY(ADIPIC ACID-CO-BUTYLENE GLYCOL-CO-DIPHENYLMETHANE DIISOCYANATE)
General Information
| Mainterm | POLY(ADIPIC ACID-CO-BUTYLENE GLYCOL-CO-DIPHENYLMETHANE DIISOCYANATE) |
| CAS Reg.No.(or other ID) | 26375-23-5 |
| Regnum |
177.1210 177.2600 177.1680 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 161521 |
| IUPAC Name | butane-1,4-diol;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene |
| InChI | InChI=1S/C15H10N2O2.C6H10O4.C4H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h1-8H,9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2 |
| InChI Key | HAEYUVRYHUAJJK-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO |
| Molecular Formula | C25H30N2O8 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 486.521 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 12 |
| Complexity | 463.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 7 P 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 H g A A C A A A D A i h m A I w y I I A A g C o A i T S X A C C A A A g A g A I i A E A Z I g I M D K A k Z G A Y A B k g A A I y A f Y y M A O C A A A A A A A A A A Q A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 174.0 |
| Monoisotopic Mass | 486.2 |
| Exact Mass | 486.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9358 |
| Human Intestinal Absorption | HIA- | 0.8657 |
| Caco-2 Permeability | Caco2- | 0.6673 |
| P-glycoprotein Substrate | Non-substrate | 0.6071 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8888 |
| Non-inhibitor | 0.8260 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7874 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8862 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7111 |
| CYP450 2D6 Substrate | Non-substrate | 0.8628 |
| CYP450 3A4 Substrate | Non-substrate | 0.6891 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8185 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8215 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8480 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8969 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8297 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9372 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9824 |
| Non-inhibitor | 0.7336 | |
| AMES Toxicity | Non AMES toxic | 0.7098 |
| Carcinogens | Non-carcinogens | 0.8374 |
| Fish Toxicity | High FHMT | 0.7541 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8242 |
| Honey Bee Toxicity | Low HBT | 0.8415 |
| Biodegradation | Not ready biodegradable | 0.9027 |
| Acute Oral Toxicity | III | 0.5920 |
| Carcinogenicity (Three-class) | Non-required | 0.6412 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.0621 | LogS |
| Caco-2 Permeability | 0.5471 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9851 | LD50, mol/kg |
| Fish Toxicity | 1.7131 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5764 | pIGC50, ug/L |
From admetSAR