2-((2-AMINOETHYL)AMINO)ETHANOL
General Information
| Mainterm | 2-((2-AMINOETHYL)AMINO)ETHANOL |
| CAS Reg.No.(or other ID) | 111-41-1 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8112 |
| IUPAC Name | 2-(2-aminoethylamino)ethanol |
| InChI | InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2 |
| InChI Key | LHIJANUOQQMGNT-UHFFFAOYSA-N |
| Canonical SMILES | C(CNCCO)N |
| Molecular Formula | C4H12N2O |
| Wikipedia | aminoethylethanolamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 104.153 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 32.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j I 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 h g A Y A A A L A A g A A A A A A A A A A A A A A A A A A A I A I A A A C U A A A A A A Q A A A A E A C 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 A A A A = = |
| Topological Polar Surface Area | 58.3 |
| Monoisotopic Mass | 104.095 |
| Exact Mass | 104.095 |
| 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- | 0.5546 |
| Human Intestinal Absorption | HIA+ | 0.6503 |
| Caco-2 Permeability | Caco2- | 0.5185 |
| P-glycoprotein Substrate | Substrate | 0.6319 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9654 |
| Non-inhibitor | 0.9506 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7944 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8661 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8923 |
| CYP450 2D6 Substrate | Non-substrate | 0.7552 |
| CYP450 3A4 Substrate | Non-substrate | 0.8482 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9196 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9335 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9612 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9310 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9527 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9768 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5483 |
| Non-inhibitor | 0.8496 | |
| AMES Toxicity | AMES toxic | 0.8245 |
| Carcinogens | Non-carcinogens | 0.6614 |
| Fish Toxicity | Low FHMT | 0.8028 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9852 |
| Honey Bee Toxicity | Low HBT | 0.6584 |
| Biodegradation | Not ready biodegradable | 0.7809 |
| Acute Oral Toxicity | III | 0.9099 |
| Carcinogenicity (Three-class) | Non-required | 0.6999 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1942 | LogS |
| Caco-2 Permeability | 0.6138 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5336 | LD50, mol/kg |
| Fish Toxicity | 3.1727 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2801 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Alkanolamines |
| Direct Parent | 1,2-aminoalcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Primary aliphatic amine - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. |
From ClassyFire