POLY(DIMETHYLAMINOPROPYLAMINE-CO-EPICHLOROHYDRIN)
General Information
| Mainterm | POLY(DIMETHYLAMINOPROPYLAMINE-CO-EPICHLOROHYDRIN) |
| CAS Reg.No.(or other ID) | 27029-41-0 |
| Regnum |
176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168647 |
| IUPAC Name | 2-(chloromethyl)oxirane;N',N'-dimethylpropane-1,3-diamine |
| InChI | InChI=1S/C5H14N2.C3H5ClO/c1-7(2)5-3-4-6;4-1-3-2-5-3/h3-6H2,1-2H3;3H,1-2H2 |
| InChI Key | ZKIPPYCJDMPHGO-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)CCCN.C1C(O1)CCl |
| Molecular Formula | C8H19ClN2O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.703 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 72.9 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 C A A N 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 A A Q A A E A A A A E 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 = = |
| Topological Polar Surface Area | 41.8 |
| Monoisotopic Mass | 194.119 |
| Exact Mass | 194.119 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9199 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2+ | 0.5861 |
| P-glycoprotein Substrate | Substrate | 0.6155 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9426 |
| Non-inhibitor | 0.9741 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6020 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9361 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8577 |
| CYP450 2D6 Substrate | Non-substrate | 0.6105 |
| CYP450 3A4 Substrate | Non-substrate | 0.5362 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6982 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8730 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8347 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8349 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7539 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9815 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8556 |
| Non-inhibitor | 0.6637 | |
| AMES Toxicity | AMES toxic | 0.5867 |
| Carcinogens | Non-carcinogens | 0.5728 |
| Fish Toxicity | Low FHMT | 0.9375 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7939 |
| Honey Bee Toxicity | Low HBT | 0.7029 |
| Biodegradation | Not ready biodegradable | 0.8967 |
| Acute Oral Toxicity | III | 0.6382 |
| Carcinogenicity (Three-class) | Non-required | 0.5722 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4160 | LogS |
| Caco-2 Permeability | 1.3233 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4517 | LD50, mol/kg |
| Fish Toxicity | 2.1312 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1574 | pIGC50, ug/L |
From admetSAR