1-AMINO-2-PROPANOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 1-AMINO-2-PROPANOL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 78-96-6 |
| Regnum |
175.105 176.170 176.180 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 4 |
| IUPAC Name | 1-aminopropan-2-ol |
| InChI | InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3 |
| InChI Key | HXKKHQJGJAFBHI-UHFFFAOYSA-N |
| Canonical SMILES | CC(CN)O |
| Molecular Formula | C3H9NO |
| Wikipedia | isopropanolamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 75.111 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 22.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B C 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 B T h g A Y C A A B A A g A A A A A A A A A A A A A A A A A A A I A A A A A C E A A A A A A A A A A A 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 | 46.2 |
| Monoisotopic Mass | 75.068 |
| Exact Mass | 75.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6080 |
| Human Intestinal Absorption | HIA+ | 0.9803 |
| Caco-2 Permeability | Caco2- | 0.6573 |
| P-glycoprotein Substrate | Non-substrate | 0.6696 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9536 |
| Non-inhibitor | 0.9163 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9230 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8750 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8562 |
| CYP450 2D6 Substrate | Non-substrate | 0.7673 |
| CYP450 3A4 Substrate | Non-substrate | 0.7982 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9222 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9565 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9117 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9442 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9420 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9452 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8756 |
| Non-inhibitor | 0.8860 | |
| AMES Toxicity | AMES toxic | 0.7979 |
| Carcinogens | Carcinogens | 0.5120 |
| Fish Toxicity | Low FHMT | 0.9009 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 1.0000 |
| Honey Bee Toxicity | Low HBT | 0.5092 |
| Biodegradation | Ready biodegradable | 0.8101 |
| Acute Oral Toxicity | III | 0.7760 |
| Carcinogenicity (Three-class) | Non-required | 0.6388 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7975 | LogS |
| Caco-2 Permeability | 0.2885 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6096 | LD50, mol/kg |
| Fish Toxicity | 3.4524 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.1082 | 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 - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Primary aliphatic amine - 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
Targets
- General Function:
- Methylaspartate mutase activity
- Specific Function:
- Catalyzes the carbon skeleton rearrangement of L-glutamate to L-threo-3-methylaspartate ((2S,3S)-3-methylaspartate).
- Gene Name:
- glmS
- Uniprot ID:
- Q05488
- Molecular Weight:
- 14747.8 Da
From T3DB