1-AMINO-2-PROPANOL HYDROCHLORIDE
General Information
| Mainterm | 1-AMINO-2-PROPANOL HYDROCHLORIDE |
| CAS Reg.No.(or other ID) | 7780-04-3 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 111033 |
| IUPAC Name | 1-aminopropan-2-ol;hydrochloride |
| InChI | InChI=1S/C3H9NO.ClH/c1-3(5)2-4;/h3,5H,2,4H2,1H3;1H |
| InChI Key | CNGMQNNDKGEIMZ-UHFFFAOYSA-N |
| Canonical SMILES | CC(CN)O.Cl |
| Molecular Formula | C3H10ClNO |
| Wikipedia | isopropanolammonium chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 111.569 |
| Hydrogen Bond Donor Count | 3 |
| 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 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 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 | 111.045 |
| Exact Mass | 111.045 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7397 |
| Human Intestinal Absorption | HIA+ | 0.9940 |
| Caco-2 Permeability | Caco2- | 0.6129 |
| P-glycoprotein Substrate | Non-substrate | 0.7162 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9601 |
| Non-inhibitor | 0.9178 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9238 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8428 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8222 |
| CYP450 2D6 Substrate | Non-substrate | 0.7764 |
| CYP450 3A4 Substrate | Non-substrate | 0.7513 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8432 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9345 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8481 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8545 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8444 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9293 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8693 |
| Non-inhibitor | 0.8699 | |
| AMES Toxicity | AMES toxic | 0.9388 |
| Carcinogens | Carcinogens | 0.6607 |
| Fish Toxicity | Low FHMT | 0.8525 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9879 |
| Honey Bee Toxicity | Low HBT | 0.5148 |
| Biodegradation | Ready biodegradable | 0.5656 |
| Acute Oral Toxicity | III | 0.6235 |
| Carcinogenicity (Three-class) | Non-required | 0.6754 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.2637 | LogS |
| Caco-2 Permeability | 0.3992 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2677 | LD50, mol/kg |
| Fish Toxicity | 2.8353 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5607 | pIGC50, ug/L |
From admetSAR