TRIISOPROPANOLAMINE
General Information
| Mainterm | TRIISOPROPANOLAMINE |
| CAS Reg.No.(or other ID) | 122-20-3 |
| Regnum |
175.105 178.2010 176.180 177.1200 176.210 176.200 177.1680 177.1520 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24730 |
| IUPAC Name | 1-[bis(2-hydroxypropyl)amino]propan-2-ol |
| InChI | InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 |
| InChI Key | SLINHMUFWFWBMU-UHFFFAOYSA-N |
| Canonical SMILES | CC(CN(CC(C)O)CC(C)O)O |
| Molecular Formula | C9H21NO3 |
| Wikipedia | triisopropanolamine |
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 | 6 |
| Complexity | 108.0 |
| 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 B T 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 E 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 | 63.9 |
| Monoisotopic Mass | 191.152 |
| Exact Mass | 191.152 |
| XLogP3 | None |
| XLogP3-AA | -0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.6348 |
| Human Intestinal Absorption | HIA+ | 0.9328 |
| Caco-2 Permeability | Caco2+ | 0.5931 |
| P-glycoprotein Substrate | Non-substrate | 0.5567 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9011 |
| Non-inhibitor | 0.6997 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8839 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5710 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8245 |
| CYP450 2D6 Substrate | Non-substrate | 0.7657 |
| CYP450 3A4 Substrate | Non-substrate | 0.5912 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9057 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9471 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8592 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9089 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8790 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9111 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8384 |
| Non-inhibitor | 0.8157 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6243 |
| Fish Toxicity | Low FHMT | 0.9728 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9893 |
| Honey Bee Toxicity | Low HBT | 0.5056 |
| Biodegradation | Not ready biodegradable | 0.9102 |
| Acute Oral Toxicity | III | 0.8179 |
| Carcinogenicity (Three-class) | Non-required | 0.6929 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0840 | LogS |
| Caco-2 Permeability | 0.9020 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5962 | LD50, mol/kg |
| Fish Toxicity | 3.2165 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.4301 | 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 - Secondary alcohol - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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