META-TETRAMETHYLXYLENE DIISOCYANATE

Mainterm	META-TETRAMETHYLXYLENE DIISOCYANATE
CAS Reg.No.(or other ID)	2778-42-9
Regnum	175.105

From www.fda.gov

2D Structure
CID	17719
IUPAC Name	1,3-bis(2-isocyanatopropan-2-yl)benzene
InChI	InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3
InChI Key	AZYRZNIYJDKRHO-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O
Molecular Formula	C14H16N2O2
Wikipedia	1,3-bis(1-isocyanato-1-methylethyl)benzene

From Pubchem

Property Name	Property Value
Molecular Weight	244.294
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	353.0
CACTVS Substructure Key Fingerprint	A A A D c e B z M 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 w A A A A A A A A A A A B A A A A H g A A A A A A D I i B G A A y A I I A A A C o A i B C F A C C A A A g A A A I i A A A B I g I I C K A k R G A I A B g g A A I i A c Q g M A O g A A C A A A A A A A A A A Q A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	58.9
Monoisotopic Mass	244.121
Exact Mass	244.121
XLogP3	None
XLogP3-AA	4.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9840
Human Intestinal Absorption	HIA+	0.9594
Caco-2 Permeability	Caco2+	0.6917
P-glycoprotein Substrate	Non-substrate	0.7480
P-glycoprotein Inhibitor	Non-inhibitor	0.8146
P-glycoprotein Inhibitor	Non-inhibitor	0.9318
Renal Organic Cation Transporter	Non-inhibitor	0.8631
Distribution
Subcellular localization	Mitochondria	0.8391
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7376
CYP450 2D6 Substrate	Non-substrate	0.8462
CYP450 3A4 Substrate	Non-substrate	0.5250
CYP450 1A2 Inhibitor	Non-inhibitor	0.8841
CYP450 2C9 Inhibitor	Non-inhibitor	0.9062
CYP450 2D6 Inhibitor	Non-inhibitor	0.9030
CYP450 2C19 Inhibitor	Non-inhibitor	0.8851
CYP450 3A4 Inhibitor	Non-inhibitor	0.5332
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8568
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9964
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9721
AMES Toxicity	Non AMES toxic	0.9769
Carcinogens	Carcinogens	0.5627
Fish Toxicity	Low FHMT	0.7696
Tetrahymena Pyriformis Toxicity	High TPT	0.9766
Honey Bee Toxicity	Low HBT	0.6249
Biodegradation	Not ready biodegradable	0.9939
Acute Oral Toxicity	III	0.8247
Carcinogenicity (Three-class)	Non-required	0.5987

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7203	LogS
Caco-2 Permeability	1.6710	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6938	LD50, mol/kg
Fish Toxicity	1.0811	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0062	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Isocyanates
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.