POLY(DIMETHYLAMINOPROPYLAMINE-CO-EPICHLOROHYDRIN), SULFATE
General Information
| Mainterm | POLY(DIMETHYLAMINOPROPYLAMINE-CO-EPICHLOROHYDRIN), SULFATE |
| CAS Reg.No.(or other ID) | 66037-36-3 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 171738 |
| IUPAC Name | 2-(chloromethyl)oxirane;N',N'-dimethylpropane-1,3-diamine;sulfuric acid |
| InChI | InChI=1S/C5H14N2.C3H5ClO.H2O4S/c1-7(2)5-3-4-6;4-1-3-2-5-3;1-5(2,3)4/h3-6H2,1-2H3;3H,1-2H2;(H2,1,2,3,4) |
| InChI Key | BWJMVEZIVJGPGE-UHFFFAOYSA-N |
| Canonical SMILES | CN(C)CCCN.C1C(O1)CCl.OS(=O)(=O)O |
| Molecular Formula | C8H21ClN2O5S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 292.775 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 4 |
| Complexity | 154.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z O A B 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 A A N A B I A A A A A A A D 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 | 125.0 |
| Monoisotopic Mass | 292.086 |
| Exact Mass | 292.086 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7350 |
| Human Intestinal Absorption | HIA+ | 0.7691 |
| Caco-2 Permeability | Caco2- | 0.5985 |
| P-glycoprotein Substrate | Substrate | 0.6208 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8228 |
| Non-inhibitor | 0.9942 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8666 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6671 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8444 |
| CYP450 2D6 Substrate | Non-substrate | 0.7924 |
| CYP450 3A4 Substrate | Non-substrate | 0.5244 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7257 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7658 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8610 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7014 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5678 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9613 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7787 |
| Non-inhibitor | 0.6104 | |
| AMES Toxicity | Non AMES toxic | 0.5433 |
| Carcinogens | Carcinogens | 0.5640 |
| Fish Toxicity | Low FHMT | 0.8491 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7881 |
| Honey Bee Toxicity | Low HBT | 0.5710 |
| Biodegradation | Not ready biodegradable | 0.5376 |
| Acute Oral Toxicity | III | 0.5794 |
| Carcinogenicity (Three-class) | Non-required | 0.5892 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8224 | LogS |
| Caco-2 Permeability | 0.2197 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5259 | LD50, mol/kg |
| Fish Toxicity | 1.7128 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2605 | pIGC50, ug/L |
From admetSAR