EPICHLOROHYDRIN-BISHEXAMETHYLENE-TRIAMINE POLYMER
General Information
| Mainterm | EPICHLOROHYDRIN-BISHEXAMETHYLENE-TRIAMINE POLYMER |
| CAS Reg.No.(or other ID) | 67953-56-4 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 172043 |
| IUPAC Name | N'-(6-aminohexyl)hexane-1,6-diamine;2-(chloromethyl)oxirane |
| InChI | InChI=1S/C12H29N3.C3H5ClO/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14;4-1-3-2-5-3/h15H,1-14H2;3H,1-2H2 |
| InChI Key | LPDRTJVYWNBYMR-UHFFFAOYSA-N |
| Canonical SMILES | C1C(O1)CCl.C(CCCNCCCCCCN)CCN |
| Molecular Formula | C15H34ClN3O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 307.907 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 13 |
| Complexity | 133.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B z I 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 A A A A C B f h g E Y A A A L A B A A A A A A A A A A A A A A A A A A A A I A I A w A A A A I A g A A E A A A A E A C A A A E Q 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 = = |
| Topological Polar Surface Area | 76.6 |
| Monoisotopic Mass | 307.239 |
| Exact Mass | 307.239 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9439 |
| Human Intestinal Absorption | HIA+ | 0.9843 |
| Caco-2 Permeability | Caco2+ | 0.5263 |
| P-glycoprotein Substrate | Substrate | 0.5282 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9265 |
| Non-inhibitor | 0.8761 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6119 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7751 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8812 |
| CYP450 2D6 Substrate | Non-substrate | 0.7309 |
| CYP450 3A4 Substrate | Non-substrate | 0.7447 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6710 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8500 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8165 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7646 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8481 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9000 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5896 |
| Non-inhibitor | 0.7615 | |
| AMES Toxicity | AMES toxic | 0.8312 |
| Carcinogens | Non-carcinogens | 0.7122 |
| Fish Toxicity | Low FHMT | 0.9804 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6801 |
| Honey Bee Toxicity | Low HBT | 0.6130 |
| Biodegradation | Not ready biodegradable | 0.7864 |
| Acute Oral Toxicity | III | 0.5616 |
| Carcinogenicity (Three-class) | Non-required | 0.4546 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3864 | LogS |
| Caco-2 Permeability | 1.3112 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6588 | LD50, mol/kg |
| Fish Toxicity | 2.6021 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2304 | pIGC50, ug/L |
From admetSAR