POLY(ADIPIC ACID-CO-DIETHYLENETRIAMINE), REACTED WITH DIMETHYLAMINE AND EPICHLOROHYDRIN
General Information
| Mainterm | POLY(ADIPIC ACID-CO-DIETHYLENETRIAMINE), REACTED WITH DIMETHYLAMINE AND EPICHLOROHYDRIN |
| CAS Reg.No.(or other ID) | 68583-79-9 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 172240 |
| IUPAC Name | N'-(2-aminoethyl)ethane-1,2-diamine;2-(chloromethyl)oxirane;hexanedioic acid;N-methylmethanamine |
| InChI | InChI=1S/C6H10O4.C4H13N3.C3H5ClO.C2H7N/c7-5(8)3-1-2-4-6(9)10;5-1-3-7-4-2-6;4-1-3-2-5-3;1-3-2/h1-4H2,(H,7,8)(H,9,10);7H,1-6H2;3H,1-2H2;3H,1-2H3 |
| InChI Key | DGOVFJKQEYAWJI-UHFFFAOYSA-N |
| Canonical SMILES | CNC.C1C(O1)CCl.C(CCC(=O)O)CC(=O)O.C(CNCCN)N |
| Molecular Formula | C15H35ClN4O5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 386.918 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 10 |
| Complexity | 181.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B z u A A E A A A A A A A A A A A A E g 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 H g I Q C A A A C B f h g E Y C C A L A B g A I A A C Q C A A A A A A A A A A A A I E I A w A A Q B I A A A A Q Q A A E E A C A A A G I S 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 = = |
| Topological Polar Surface Area | 163.0 |
| Monoisotopic Mass | 386.23 |
| Exact Mass | 386.23 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.7495 |
| Human Intestinal Absorption | HIA- | 0.5834 |
| Caco-2 Permeability | Caco2- | 0.6629 |
| P-glycoprotein Substrate | Substrate | 0.8078 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9307 |
| Non-inhibitor | 0.9858 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8622 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4599 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8827 |
| CYP450 2D6 Substrate | Non-substrate | 0.8051 |
| CYP450 3A4 Substrate | Non-substrate | 0.6033 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7902 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8675 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9039 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8179 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8059 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9943 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8933 |
| Non-inhibitor | 0.8134 | |
| AMES Toxicity | Non AMES toxic | 0.5088 |
| Carcinogens | Non-carcinogens | 0.8343 |
| Fish Toxicity | Low FHMT | 0.8107 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9390 |
| Honey Bee Toxicity | Low HBT | 0.7050 |
| Biodegradation | Not ready biodegradable | 0.5960 |
| Acute Oral Toxicity | III | 0.6288 |
| Carcinogenicity (Three-class) | Non-required | 0.6040 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0511 | LogS |
| Caco-2 Permeability | 0.4232 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4326 | LD50, mol/kg |
| Fish Toxicity | 2.2440 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0198 | pIGC50, ug/L |
From admetSAR