ETHYLENEDIAMINE CARBAMATE
General Information
| Mainterm | ETHYLENEDIAMINE CARBAMATE |
| CAS Reg.No.(or other ID) | 109-58-0 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 32412 |
| IUPAC Name | 2-aminoethylcarbamic acid |
| InChI | InChI=1S/C3H8N2O2/c4-1-2-5-3(6)7/h5H,1-2,4H2,(H,6,7) |
| InChI Key | RLRHPCKWSXWKBG-UHFFFAOYSA-N |
| Canonical SMILES | C(CNC(=O)O)N |
| Molecular Formula | C3H8N2O2 |
| Wikipedia | ethylenediamine carbamate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.109 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 64.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B D M 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 g A Q C A A A A A D B A A Q A C A L A A g A I A A A A G A A A A A A A A A A A A I A I A A E A Q A A A A A A Q A A A A F 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 A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 75.4 |
| Monoisotopic Mass | 104.059 |
| Exact Mass | 104.059 |
| XLogP3 | None |
| XLogP3-AA | -3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9050 |
| Human Intestinal Absorption | HIA+ | 0.7456 |
| Caco-2 Permeability | Caco2- | 0.6899 |
| P-glycoprotein Substrate | Non-substrate | 0.5789 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9754 |
| Non-inhibitor | 0.9796 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8963 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4628 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8343 |
| CYP450 2D6 Substrate | Non-substrate | 0.7394 |
| CYP450 3A4 Substrate | Non-substrate | 0.7990 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9217 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8945 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9631 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8996 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9369 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9896 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9718 |
| Non-inhibitor | 0.9605 | |
| AMES Toxicity | AMES toxic | 0.6804 |
| Carcinogens | Non-carcinogens | 0.8564 |
| Fish Toxicity | Low FHMT | 0.6188 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9498 |
| Honey Bee Toxicity | Low HBT | 0.6408 |
| Biodegradation | Not ready biodegradable | 0.7342 |
| Acute Oral Toxicity | III | 0.5890 |
| Carcinogenicity (Three-class) | Non-required | 0.6207 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7534 | LogS |
| Caco-2 Permeability | 0.3705 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5726 | LD50, mol/kg |
| Fish Toxicity | 2.8980 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8188 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic carbonic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonic acid derivative - Carbamic acid derivative - Carbamic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof. |
From ClassyFire