SULFAMIC ACID
General Information
| Mainterm | SULFAMIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 5329-14-6 |
| Regnum |
186.1093 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5987 |
| IUPAC Name | sulfamic acid |
| InChI | InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4) |
| InChI Key | IIACRCGMVDHOTQ-UHFFFAOYSA-N |
| Canonical SMILES | NS(=O)(=O)O |
| Molecular Formula | H3NO3S |
| Wikipedia | Sulfamic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 97.088 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Complexity | 92.6 |
| CACTVS Substructure Key Fingerprint | A A A D c Q 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 A A A Q S A A A A A A A A A A A A A A A A I A A A A A A A D 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 88.8 |
| Monoisotopic Mass | 96.983 |
| Exact Mass | 96.983 |
| XLogP3 | None |
| XLogP3-AA | -1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9517 |
| Human Intestinal Absorption | HIA+ | 0.9836 |
| Caco-2 Permeability | Caco2- | 0.6295 |
| P-glycoprotein Substrate | Non-substrate | 0.9148 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9617 |
| Non-inhibitor | 0.9887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9589 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4776 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8883 |
| CYP450 2D6 Substrate | Non-substrate | 0.8335 |
| CYP450 3A4 Substrate | Non-substrate | 0.7576 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8612 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9091 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9280 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8925 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9964 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9902 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9390 |
| Non-inhibitor | 0.9378 | |
| AMES Toxicity | Non AMES toxic | 0.7989 |
| Carcinogens | Carcinogens | 0.6333 |
| Fish Toxicity | Low FHMT | 0.7737 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8947 |
| Honey Bee Toxicity | High HBT | 0.5752 |
| Biodegradation | Not ready biodegradable | 0.6125 |
| Acute Oral Toxicity | III | 0.7810 |
| Carcinogenicity (Three-class) | Non-required | 0.6400 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0826 | LogS |
| Caco-2 Permeability | -0.1100 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5195 | LD50, mol/kg |
| Fish Toxicity | 2.2963 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3996 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Other non-metal organides |
| Subclass | Other non-metal oxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Other non-metal oxides |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | Other non-metal oxide - Sulfuric acid monoamide - Inorganic oxide |
| Description | This compound belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. |
From ClassyFire