m-xylylene diisocyanate

From www.fda.gov

2D Structure
CID	19262
IUPAC Name	1,3-bis(isocyanatomethyl)benzene
InChI	InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
InChI Key	RTTZISZSHSCFRH-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC(=C1)CN=C=O)CN=C=O
Molecular Formula	C10H8N2O2
Wikipedia	1,3-bis(isocyanatomethyl)benzene

From Pubchem

Property Name	Property Value
Molecular Weight	188.186
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	239.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 A D B G A Q w 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 E A O A 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	188.059
Exact Mass	188.059
XLogP3	None
XLogP3-AA	3.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9827
Human Intestinal Absorption	HIA+	0.8931
Caco-2 Permeability	Caco2+	0.6586
P-glycoprotein Substrate	Non-substrate	0.7773
P-glycoprotein Inhibitor	Non-inhibitor	0.9429
P-glycoprotein Inhibitor	Non-inhibitor	0.8326
Renal Organic Cation Transporter	Non-inhibitor	0.5931
Distribution
Subcellular localization	Mitochondria	0.8880
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8322
CYP450 2D6 Substrate	Non-substrate	0.8244
CYP450 3A4 Substrate	Non-substrate	0.7767
CYP450 1A2 Inhibitor	Non-inhibitor	0.6860
CYP450 2C9 Inhibitor	Non-inhibitor	0.8735
CYP450 2D6 Inhibitor	Non-inhibitor	0.9007
CYP450 2C19 Inhibitor	Non-inhibitor	0.8433
CYP450 3A4 Inhibitor	Non-inhibitor	0.7817
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8391
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9162
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9591
AMES Toxicity	Non AMES toxic	0.8461
Carcinogens	Non-carcinogens	0.5304
Fish Toxicity	Low FHMT	0.6596
Tetrahymena Pyriformis Toxicity	High TPT	0.9981
Honey Bee Toxicity	Low HBT	0.6543
Biodegradation	Not ready biodegradable	0.9313
Acute Oral Toxicity	IV	0.5548
Carcinogenicity (Three-class)	Non-required	0.6949

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2228	LogS
Caco-2 Permeability	1.4126	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5770	LD50, mol/kg
Fish Toxicity	1.2326	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9131	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Organopnictogen compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Propargyl-type 1,3-dipolar organic compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.