ETHYLENEDIAMINE
General Information
| Mainterm | ETHYLENEDIAMINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 107-15-3 |
| Regnum |
175.105 175.300 175.320 176.180 181.30 178.1010 178.3120 173.320 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 3301 |
| IUPAC Name | ethane-1,2-diamine |
| InChI | InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 |
| InChI Key | PIICEJLVQHRZGT-UHFFFAOYSA-N |
| Canonical SMILES | C(CN)N |
| Molecular Formula | H2NCH2CH2NH2 |
| Wikipedia | ethylenediamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 60.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 6.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B D 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 A H A A Q A A A A A A D B A A Q A A A B A A A A A A A A A A A A A A A A A A A A A A I A A A A A A Q A A A A A A A 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 | 52.0 |
| Monoisotopic Mass | 60.069 |
| Exact Mass | 60.069 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6855 |
| Human Intestinal Absorption | HIA+ | 0.7361 |
| Caco-2 Permeability | Caco2+ | 0.7518 |
| P-glycoprotein Substrate | Non-substrate | 0.5334 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9641 |
| Non-inhibitor | 0.9711 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7414 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8792 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9179 |
| CYP450 2D6 Substrate | Non-substrate | 0.5645 |
| CYP450 3A4 Substrate | Non-substrate | 0.8535 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9505 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8921 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9708 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9226 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9475 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9249 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8304 |
| Non-inhibitor | 0.8989 | |
| AMES Toxicity | AMES toxic | 0.6623 |
| Carcinogens | Carcinogens | 0.5916 |
| Fish Toxicity | Low FHMT | 0.8268 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9767 |
| Honey Bee Toxicity | Low HBT | 0.5766 |
| Biodegradation | Not ready biodegradable | 0.6616 |
| Acute Oral Toxicity | III | 0.8470 |
| Carcinogenicity (Three-class) | Non-required | 0.6400 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2780 | LogS |
| Caco-2 Permeability | 0.8768 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7314 | LD50, mol/kg |
| Fish Toxicity | 2.4675 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6402 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Primary amines |
| Direct Parent | Monoalkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
From ClassyFire