4-(DIIODOMETHYLSULFONYL)TOLUENE

Mainterm	4-(DIIODOMETHYLSULFONYL)TOLUENE
CAS Reg.No.(or other ID)	20018-09-1
Regnum	175.105 175.300 177.2600 176.300

From www.fda.gov

2D Structure
CID	62738
IUPAC Name	1-(diiodomethylsulfonyl)-4-methylbenzene
InChI	InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
InChI Key	XOILGBPDXMVFIP-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)C(I)I
Molecular Formula	C8H8I2O2S
Wikipedia	diiodomethyltolylsulfone

From Pubchem

Property Name	Property Value
Molecular Weight	422.019
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	248.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A B A A w 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 A Q g A A A A D A C A W A C y A Y A A A A q A A i B C A H B C A A A g C B A I i B g A A I g I I C K g E R C A I A A g g A A I i A c A g A A O E A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	42.5
Monoisotopic Mass	421.833
Exact Mass	421.833
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9791
Human Intestinal Absorption	HIA+	0.9902
Caco-2 Permeability	Caco2+	0.5083
P-glycoprotein Substrate	Non-substrate	0.8834
P-glycoprotein Inhibitor	Non-inhibitor	0.8947
P-glycoprotein Inhibitor	Non-inhibitor	0.9829
Renal Organic Cation Transporter	Non-inhibitor	0.9036
Distribution
Subcellular localization	Mitochondria	0.4695
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6576
CYP450 2D6 Substrate	Non-substrate	0.7258
CYP450 3A4 Substrate	Non-substrate	0.6896
CYP450 1A2 Inhibitor	Inhibitor	0.7098
CYP450 2C9 Inhibitor	Inhibitor	0.6009
CYP450 2D6 Inhibitor	Non-inhibitor	0.8386
CYP450 2C19 Inhibitor	Inhibitor	0.6936
CYP450 3A4 Inhibitor	Non-inhibitor	0.8543
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6746
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9377
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9307
AMES Toxicity	Non AMES toxic	0.7288
Carcinogens	Carcinogens	0.5459
Fish Toxicity	High FHMT	0.8597
Tetrahymena Pyriformis Toxicity	High TPT	0.8196
Honey Bee Toxicity	High HBT	0.7269
Biodegradation	Not ready biodegradable	0.9091
Acute Oral Toxicity	III	0.7747
Carcinogenicity (Three-class)	Non-required	0.6422

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2301	LogS
Caco-2 Permeability	1.2224	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3102	LD50, mol/kg
Fish Toxicity	1.5637	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7567	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Not available
Direct Parent	Tosyl compounds
Alternative Parents	Organoiodides Hydrocarbon derivatives Organic oxides Benzenesulfonyl compounds Sulfones Alkyl iodides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Tosyl compound - Benzenesulfonyl group - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organoiodide - Organohalogen compound - Alkyl iodide - Alkyl halide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).