DIETHYLAMINOETHANOL
General Information
| Mainterm | DIETHYLAMINOETHANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 100-37-8 |
| Regnum |
173.310 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7497 |
| IUPAC Name | 2-(diethylamino)ethanol |
| InChI | InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3 |
| InChI Key | BFSVOASYOCHEOV-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)CCO |
| Molecular Formula | (C2H5)2NC2H4OH |
| Wikipedia | 2-(diethylamino)ethanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 117.192 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 43.8 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 A C A A A A A D h g A Y C A A M A A g 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 C E A A A A A A A A A A A A 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 | 23.5 |
| Monoisotopic Mass | 117.115 |
| Exact Mass | 117.115 |
| XLogP3 | None |
| XLogP3-AA | 0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| 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+ | 0.9248 |
| Human Intestinal Absorption | HIA+ | 0.9459 |
| Caco-2 Permeability | Caco2+ | 0.7408 |
| P-glycoprotein Substrate | Substrate | 0.5660 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9374 |
| Non-inhibitor | 0.9651 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7185 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9328 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7852 |
| CYP450 2D6 Substrate | Non-substrate | 0.6162 |
| CYP450 3A4 Substrate | Non-substrate | 0.6658 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7552 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8905 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7978 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9338 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9643 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9289 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6248 |
| Non-inhibitor | 0.6836 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.5296 |
| Fish Toxicity | Low FHMT | 0.8655 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9899 |
| Honey Bee Toxicity | Low HBT | 0.5816 |
| Biodegradation | Not ready biodegradable | 0.7807 |
| Acute Oral Toxicity | III | 0.8740 |
| Carcinogenicity (Three-class) | Non-required | 0.6755 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4461 | LogS |
| Caco-2 Permeability | 1.1481 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9242 | LD50, mol/kg |
| Fish Toxicity | 3.1254 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4716 | 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 | Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - 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