POLY(TRIMETHYLOLPROPANE ADIPATE)
General Information
| Mainterm | POLY(TRIMETHYLOLPROPANE ADIPATE) |
| CAS Reg.No.(or other ID) | 28301-90-8 |
| Regnum |
175.105 175.300 175.320 177.1390 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168784 |
| IUPAC Name | 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid |
| InChI | InChI=1S/C6H10O4.C6H14O3/c7-5(8)3-1-2-4-6(9)10;1-2-6(3-7,4-8)5-9/h1-4H2,(H,7,8)(H,9,10);7-9H,2-5H2,1H3 |
| InChI Key | OKHXVHLULYUTCR-UHFFFAOYSA-N |
| Canonical SMILES | CCC(CO)(CO)CO.C(CCC(=O)O)CC(=O)O |
| Molecular Formula | C12H24O7 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 280.317 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Complexity | 174.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A A A A A A A A A A G g A A C A A A D g C g g A I C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A E B I A A A A A Q A A F A A A A A A G I S A A J 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 A A A A = = |
| Topological Polar Surface Area | 135.0 |
| Monoisotopic Mass | 280.152 |
| Exact Mass | 280.152 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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+ | 0.8109 |
| Human Intestinal Absorption | HIA+ | 0.7353 |
| Caco-2 Permeability | Caco2- | 0.6023 |
| P-glycoprotein Substrate | Substrate | 0.6227 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9657 |
| Non-inhibitor | 0.9731 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9271 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7353 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8042 |
| CYP450 2D6 Substrate | Non-substrate | 0.8818 |
| CYP450 3A4 Substrate | Non-substrate | 0.6937 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7600 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8782 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9258 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9010 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9141 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9666 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9799 |
| Non-inhibitor | 0.8946 | |
| AMES Toxicity | Non AMES toxic | 0.8925 |
| Carcinogens | Non-carcinogens | 0.7813 |
| Fish Toxicity | High FHMT | 0.5697 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7910 |
| Honey Bee Toxicity | High HBT | 0.6157 |
| Biodegradation | Not ready biodegradable | 0.5473 |
| Acute Oral Toxicity | IV | 0.5219 |
| Carcinogenicity (Three-class) | Non-required | 0.6917 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5275 | LogS |
| Caco-2 Permeability | 0.3409 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.2305 | LD50, mol/kg |
| Fish Toxicity | 3.2609 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3201 | pIGC50, ug/L |
From admetSAR