DIISOPROPANOLAMINE
General Information
| Mainterm | DIISOPROPANOLAMINE |
| CAS Reg.No.(or other ID) | 110-97-4 |
| Regnum |
175.105 176.180 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8086 |
| IUPAC Name | 1-(2-hydroxypropylamino)propan-2-ol |
| InChI | InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3 |
| InChI Key | LVTYICIALWPMFW-UHFFFAOYSA-N |
| Canonical SMILES | CC(CNCC(C)O)O |
| Molecular Formula | C6H15NO2 |
| Wikipedia | diisopropanolamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 133.191 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 60.1 |
| 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 Q C A A A C B T 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 C E A A A A A A E 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 | 52.5 |
| Monoisotopic Mass | 133.11 |
| Exact Mass | 133.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.6363 |
| Human Intestinal Absorption | HIA+ | 0.9591 |
| Caco-2 Permeability | Caco2- | 0.5829 |
| P-glycoprotein Substrate | Non-substrate | 0.5224 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9143 |
| Non-inhibitor | 0.7989 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9046 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8058 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8391 |
| CYP450 2D6 Substrate | Non-substrate | 0.7521 |
| CYP450 3A4 Substrate | Non-substrate | 0.7084 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9152 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9481 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8926 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9079 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9244 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9447 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7215 |
| Non-inhibitor | 0.8185 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.5654 |
| Fish Toxicity | Low FHMT | 0.9603 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9511 |
| Honey Bee Toxicity | Low HBT | 0.5464 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | III | 0.7831 |
| Carcinogenicity (Three-class) | Non-required | 0.7581 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7836 | LogS |
| Caco-2 Permeability | 0.5983 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4777 | LD50, mol/kg |
| Fish Toxicity | 3.3949 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.7576 | 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 | Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - 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