AMINOMETHYLSULFONIC ACID
General Information
| Mainterm | AMINOMETHYLSULFONIC ACID |
| CAS Reg.No.(or other ID) | 13881-91-9 |
| Regnum |
176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 83791 |
| IUPAC Name | aminomethanesulfonic acid |
| InChI | InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) |
| InChI Key | OBESRABRARNZJB-UHFFFAOYSA-N |
| Canonical SMILES | C(N)S(=O)(=O)O |
| Molecular Formula | CH5NO3S |
| Wikipedia | aminomethanesulfonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 111.115 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 107.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y A C M A B 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 F A Q Q C A A A A A A A A A S A A A B A A I I A A A A A A H A I A A A A A A A A A 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 A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 88.8 |
| Monoisotopic Mass | 110.999 |
| Exact Mass | 110.999 |
| XLogP3 | None |
| XLogP3-AA | -4.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.7632 |
| Human Intestinal Absorption | HIA- | 0.6563 |
| Caco-2 Permeability | Caco2- | 0.6376 |
| P-glycoprotein Substrate | Non-substrate | 0.8662 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9078 |
| Non-inhibitor | 0.9837 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9531 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5512 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9260 |
| CYP450 2D6 Substrate | Non-substrate | 0.8114 |
| CYP450 3A4 Substrate | Non-substrate | 0.7153 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9070 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9725 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9656 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6813 |
| Non-inhibitor | 0.8905 | |
| AMES Toxicity | Non AMES toxic | 0.7691 |
| Carcinogens | Carcinogens | 0.7706 |
| Fish Toxicity | Low FHMT | 0.9207 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8331 |
| Honey Bee Toxicity | High HBT | 0.5532 |
| Biodegradation | Ready biodegradable | 0.7911 |
| Acute Oral Toxicity | III | 0.6111 |
| Carcinogenicity (Three-class) | Non-required | 0.6790 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6371 | LogS |
| Caco-2 Permeability | -0.2467 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9399 | LD50, mol/kg |
| Fish Toxicity | 2.2896 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3830 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic sulfonic acids and derivatives |
| Subclass | Organosulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organosulfonic acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
From ClassyFire