FORMALDEHYDE O-TOLUENESULFONAMIDE

Mainterm	FORMALDEHYDE O-TOLUENESULFONAMIDE
CAS Reg.No.(or other ID)	1336-63-6
Regnum	175.105

From www.fda.gov

2D Structure
CID	6451253
IUPAC Name	formaldehyde;2-methylbenzenesulfonamide
InChI	InChI=1S/C7H9NO2S.CH2O/c1-6-4-2-3-5-7(6)11(8,9)10;1-2/h2-5H,1H3,(H2,8,9,10);1H2
InChI Key	MLPPCNAMIJBJPC-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=CC=C1S(=O)(=O)N.C=O
Molecular Formula	C8H11NO3S

From Pubchem

Property Name	Property Value
Molecular Weight	201.24
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	219.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 w A A A A A A A A A A A B A A A A G g Q Q Q A A A D A C A W A I y A Y A A A A K I A i B C g H B C A B A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g A A O A A A A A A A E A A A A A A A A A A g A A A A A A A A A A A = =
Topological Polar Surface Area	85.6
Monoisotopic Mass	201.046
Exact Mass	201.046
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9651
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5332
P-glycoprotein Substrate	Non-substrate	0.8851
P-glycoprotein Inhibitor	Non-inhibitor	0.9532
P-glycoprotein Inhibitor	Non-inhibitor	0.9851
Renal Organic Cation Transporter	Non-inhibitor	0.9171
Distribution
Subcellular localization	Mitochondria	0.5395
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7454
CYP450 2D6 Substrate	Non-substrate	0.8256
CYP450 3A4 Substrate	Non-substrate	0.7354
CYP450 1A2 Inhibitor	Non-inhibitor	0.7379
CYP450 2C9 Inhibitor	Non-inhibitor	0.9443
CYP450 2D6 Inhibitor	Non-inhibitor	0.9636
CYP450 2C19 Inhibitor	Non-inhibitor	0.7547
CYP450 3A4 Inhibitor	Non-inhibitor	0.9653
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8598
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9742
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9634
AMES Toxicity	Non AMES toxic	0.8665
Carcinogens	Non-carcinogens	0.8337
Fish Toxicity	High FHMT	0.9539
Tetrahymena Pyriformis Toxicity	High TPT	0.5535
Honey Bee Toxicity	Low HBT	0.5595
Biodegradation	Not ready biodegradable	0.9381
Acute Oral Toxicity	III	0.7640
Carcinogenicity (Three-class)	Non-required	0.4787

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0489	LogS
Caco-2 Permeability	0.8965	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8135	LD50, mol/kg
Fish Toxicity	2.3052	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0280	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonamides
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonamides
Alternative Parents	Aldehydes Hydrocarbon derivatives Organic nitrogen compounds Organic oxides Toluenes Aminosulfonyl compounds Benzenesulfonyl compounds Organosulfonamides
Molecular Framework	Not available
Substituents	Benzenesulfonamide - Benzenesulfonyl group - Toluene - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.