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 SDF2D 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