HYDROXYETHYLDIETHYLENETRIAMINE
General Information
| Mainterm | HYDROXYETHYLDIETHYLENETRIAMINE |
| CAS Reg.No.(or other ID) | 1965-29-3 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 110301 |
| IUPAC Name | 2-[2-(2-aminoethylamino)ethylamino]ethanol |
| InChI | InChI=1S/C6H17N3O/c7-1-2-8-3-4-9-5-6-10/h8-10H,1-7H2 |
| InChI Key | HVOBSBRYQIYZNY-UHFFFAOYSA-N |
| Canonical SMILES | C(CNCCNCCO)N |
| Molecular Formula | C6H17N3O |
| Wikipedia | hydroxyethyldiethylenetriamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 147.222 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 61.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 | 70.3 |
| Monoisotopic Mass | 147.137 |
| Exact Mass | 147.137 |
| XLogP3 | None |
| XLogP3-AA | -2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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