General Information

MaintermSULFAMIC ACID
Doc TypeASP
CAS Reg.No.(or other ID)5329-14-6
Regnum 186.1093

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID5987
IUPAC Namesulfamic acid
InChIInChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyIIACRCGMVDHOTQ-UHFFFAOYSA-N
Canonical SMILESNS(=O)(=O)O
Molecular FormulaH3NO3S
WikipediaSulfamic acid

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight97.088
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Complexity92.6
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 Area88.8
Monoisotopic Mass96.983
Exact Mass96.983
XLogP3None
XLogP3-AA-1.6
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9517
Human Intestinal AbsorptionHIA+0.9836
Caco-2 PermeabilityCaco2-0.6295
P-glycoprotein SubstrateNon-substrate0.9148
P-glycoprotein InhibitorNon-inhibitor0.9617
Non-inhibitor0.9887
Renal Organic Cation TransporterNon-inhibitor0.9589
Distribution
Subcellular localizationMitochondria0.4776
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8883
CYP450 2D6 SubstrateNon-substrate0.8335
CYP450 3A4 SubstrateNon-substrate0.7576
CYP450 1A2 InhibitorNon-inhibitor0.8612
CYP450 2C9 InhibitorNon-inhibitor0.9091
CYP450 2D6 InhibitorNon-inhibitor0.9280
CYP450 2C19 InhibitorNon-inhibitor0.8925
CYP450 3A4 InhibitorNon-inhibitor0.9964
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9902
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9390
Non-inhibitor0.9378
AMES ToxicityNon AMES toxic0.7989
CarcinogensCarcinogens 0.6333
Fish ToxicityLow FHMT0.7737
Tetrahymena Pyriformis ToxicityLow TPT0.8947
Honey Bee ToxicityHigh HBT0.5752
BiodegradationNot ready biodegradable0.6125
Acute Oral ToxicityIII0.7810
Carcinogenicity (Three-class)Non-required0.6400

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-1.0826LogS
Caco-2 Permeability-0.1100LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5195LD50, mol/kg
Fish Toxicity2.2963pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3996pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomInorganic compounds
SuperclassHomogeneous non-metal compounds
ClassOther non-metal organides
SubclassOther non-metal oxides
Intermediate Tree NodesNot available
Direct ParentOther non-metal oxides
Alternative Parents
Molecular FrameworkNot available
SubstituentsOther non-metal oxide - Sulfuric acid monoamide - Inorganic oxide
DescriptionThis 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