N-METHYLDIETHANOLAMINE
General Information
| Mainterm | N-METHYLDIETHANOLAMINE |
| CAS Reg.No.(or other ID) | 105-59-9 |
| Regnum |
175.105 176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7767 |
| IUPAC Name | 2-[2-hydroxyethyl(methyl)amino]ethanol |
| InChI | InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3 |
| InChI Key | CRVGTESFCCXCTH-UHFFFAOYSA-N |
| Canonical SMILES | CN(CCO)CCO |
| Molecular Formula | C5H13O2N |
| Wikipedia | methyl diethanolamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 119.164 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 43.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i 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 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 | 43.7 |
| Monoisotopic Mass | 119.095 |
| Exact Mass | 119.095 |
| XLogP3 | None |
| XLogP3-AA | -1.1 |
| 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+ | 0.7688 |
| Human Intestinal Absorption | HIA+ | 0.9289 |
| Caco-2 Permeability | Caco2+ | 0.7037 |
| P-glycoprotein Substrate | Substrate | 0.5656 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9208 |
| Non-inhibitor | 0.7951 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6609 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8093 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7731 |
| CYP450 2D6 Substrate | Non-substrate | 0.6571 |
| CYP450 3A4 Substrate | Non-substrate | 0.6845 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9001 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9230 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9111 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9427 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9836 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9834 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Strong inhibitor | 0.5169 |
| Non-inhibitor | 0.8177 | |
| AMES Toxicity | Non AMES toxic | 0.9205 |
| Carcinogens | Non-carcinogens | 0.6706 |
| Fish Toxicity | Low FHMT | 0.8105 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9789 |
| Honey Bee Toxicity | Low HBT | 0.6527 |
| Biodegradation | Not ready biodegradable | 0.7521 |
| Acute Oral Toxicity | III | 0.8341 |
| Carcinogenicity (Three-class) | Non-required | 0.6584 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1171 | LogS |
| Caco-2 Permeability | 1.0558 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7556 | LD50, mol/kg |
| Fish Toxicity | 3.3506 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.7050 | 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