METHYLPROPANOLAMINE
General Information
| Mainterm | METHYLPROPANOLAMINE |
| CAS Reg.No.(or other ID) | 42055-15-2 |
| Regnum |
175.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10148986 |
| IUPAC Name | 3-(methylamino)propan-1-ol |
| InChI | InChI=1S/C4H11NO/c1-5-3-2-4-6/h5-6H,2-4H2,1H3 |
| InChI Key | KRGXWTOLFOPIKV-UHFFFAOYSA-N |
| Canonical SMILES | CNCCCO |
| Molecular Formula | C4H11NO |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 89.138 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 23.5 |
| 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 Q C A A A C A D h g A Y C 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 A E A A A A A A E Q A A C E 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 = = |
| Topological Polar Surface Area | 32.3 |
| Monoisotopic Mass | 89.084 |
| Exact Mass | 89.084 |
| XLogP3 | None |
| XLogP3-AA | -0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.8992 |
| Human Intestinal Absorption | HIA+ | 0.9103 |
| Caco-2 Permeability | Caco2+ | 0.6476 |
| P-glycoprotein Substrate | Substrate | 0.5247 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8903 |
| Non-inhibitor | 0.8841 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7152 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9111 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8022 |
| CYP450 2D6 Substrate | Non-substrate | 0.5789 |
| CYP450 3A4 Substrate | Non-substrate | 0.7103 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7988 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9446 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9401 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9596 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9753 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9874 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6018 |
| Non-inhibitor | 0.7642 | |
| AMES Toxicity | Non AMES toxic | 0.9285 |
| Carcinogens | Non-carcinogens | 0.8084 |
| Fish Toxicity | Low FHMT | 0.9201 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 1.0000 |
| Honey Bee Toxicity | Low HBT | 0.5850 |
| Biodegradation | Ready biodegradable | 0.7897 |
| Acute Oral Toxicity | III | 0.6927 |
| Carcinogenicity (Three-class) | Non-required | 0.7136 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4076 | LogS |
| Caco-2 Permeability | 0.9860 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4380 | LD50, mol/kg |
| Fish Toxicity | 2.9099 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5785 | 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 | 1,3-aminoalcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 1,3-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-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 C3 atom. |
From ClassyFire