POLY(ADIPIC ACID-CO-BUTYLENE GLYCOL-CO-ETHYLENE GLYCOL-CO-TOLUENE DIISOCYANATE)
General Information
| Mainterm | POLY(ADIPIC ACID-CO-BUTYLENE GLYCOL-CO-ETHYLENE GLYCOL-CO-TOLUENE DIISOCYANATE) |
| CAS Reg.No.(or other ID) | 32732-51-7 |
| Regnum |
177.1680 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 169465 |
| IUPAC Name | butane-1,4-diol;2,4-diisocyanato-1-methylbenzene;ethane-1,2-diol;hexanedioic acid |
| InChI | InChI=1S/C9H6N2O2.C6H10O4.C4H10O2.C2H6O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6;3-1-2-4/h2-4H,1H3;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-4H,1-2H2 |
| InChI Key | VCOBXZNFZNHHHB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C=C(C=C1)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO.C(CO)O |
| Molecular Formula | C21H32N2O10 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 472.491 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 11 |
| Complexity | 402.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f 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 A A A A A A A A A A A B A A A A H g A A C A A A D A i h m A I y 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 J M D K A 0 d G A Y A B k g A A J y A f Y y A A O C A A A A A Q C A A A Q A A A A C A Q A A A A A A A A A A A = = |
| Topological Polar Surface Area | 214.0 |
| Monoisotopic Mass | 472.206 |
| Exact Mass | 472.206 |
| 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 | 4 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6322 |
| Human Intestinal Absorption | HIA- | 0.9085 |
| Caco-2 Permeability | Caco2- | 0.7081 |
| P-glycoprotein Substrate | Non-substrate | 0.5453 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9038 |
| Non-inhibitor | 0.9625 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8981 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8655 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6815 |
| CYP450 2D6 Substrate | Non-substrate | 0.8489 |
| CYP450 3A4 Substrate | Non-substrate | 0.6512 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8031 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8648 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9209 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8366 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8406 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9779 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9924 |
| Non-inhibitor | 0.8083 | |
| AMES Toxicity | Non AMES toxic | 0.5637 |
| Carcinogens | Non-carcinogens | 0.8738 |
| Fish Toxicity | High FHMT | 0.8312 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9577 |
| Honey Bee Toxicity | Low HBT | 0.8880 |
| Biodegradation | Not ready biodegradable | 0.8766 |
| Acute Oral Toxicity | III | 0.6032 |
| Carcinogenicity (Three-class) | Non-required | 0.7096 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3938 | LogS |
| Caco-2 Permeability | 0.3208 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0251 | LD50, mol/kg |
| Fish Toxicity | 2.1001 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1683 | pIGC50, ug/L |
From admetSAR