MONOTRIISOPROPANOLAMINE
General Information
| Mainterm | MONOTRIISOPROPANOLAMINE |
| CAS Reg.No.(or other ID) | 14002-34-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9794123 |
| IUPAC Name | 3-[bis(3-hydroxypropyl)amino]propan-1-ol |
| InChI | InChI=1S/C9H21NO3/c11-7-1-4-10(5-2-8-12)6-3-9-13/h11-13H,1-9H2 |
| InChI Key | NHIRIMBKJDSLBY-UHFFFAOYSA-N |
| Canonical SMILES | C(CN(CCCO)CCCO)CO |
| Molecular Formula | C9H21NO3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 191.271 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 9 |
| Complexity | 81.8 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 C A D h g A Y A 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 A E A A A A A A E Q A A C A A C 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 | 63.9 |
| Monoisotopic Mass | 191.152 |
| Exact Mass | 191.152 |
| XLogP3 | None |
| XLogP3-AA | -0.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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- | 0.5728 |
| Human Intestinal Absorption | HIA+ | 0.9393 |
| Caco-2 Permeability | Caco2+ | 0.5350 |
| P-glycoprotein Substrate | Non-substrate | 0.6486 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8803 |
| Non-inhibitor | 0.8612 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7123 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5902 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8721 |
| CYP450 2D6 Substrate | Non-substrate | 0.7158 |
| CYP450 3A4 Substrate | Non-substrate | 0.7856 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9113 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9168 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9442 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9392 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9364 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9784 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5093 |
| Non-inhibitor | 0.8509 | |
| AMES Toxicity | Non AMES toxic | 0.8717 |
| Carcinogens | Non-carcinogens | 0.6988 |
| Fish Toxicity | Low FHMT | 0.8082 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9716 |
| Honey Bee Toxicity | Low HBT | 0.5738 |
| Biodegradation | Not ready biodegradable | 0.6081 |
| Acute Oral Toxicity | IV | 0.5600 |
| Carcinogenicity (Three-class) | Non-required | 0.6523 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7132 | LogS |
| Caco-2 Permeability | 0.9610 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5551 | LD50, mol/kg |
| Fish Toxicity | 3.5902 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5778 | 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 - Tertiary aliphatic amine - Tertiary 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