BIS(ISOCYANATOMETHYL)BENZENE

Mainterm	BIS(ISOCYANATOMETHYL)BENZENE
CAS Reg.No.(or other ID)	25854-16-4
Regnum	177.1390 177.1680

From www.fda.gov

2D Structure
CID	3035160
IUPAC Name	1,2-bis(isocyanatomethyl)benzene
InChI	InChI=1S/C10H8N2O2/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14/h1-4H,5-6H2
InChI Key	FKTHNVSLHLHISI-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C(=C1)CN=C=O)CN=C=O
Molecular Formula	C10H8N2O2

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	237.0
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 I A O g A A A A A A Q A A A A A A A A A C 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+	0.9851
Human Intestinal Absorption	HIA+	0.8733
Caco-2 Permeability	Caco2+	0.6611
P-glycoprotein Substrate	Non-substrate	0.7033
P-glycoprotein Inhibitor	Non-inhibitor	0.9126
P-glycoprotein Inhibitor	Non-inhibitor	0.9193
Renal Organic Cation Transporter	Non-inhibitor	0.6264
Distribution
Subcellular localization	Mitochondria	0.9378
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8124
CYP450 2D6 Substrate	Non-substrate	0.8136
CYP450 3A4 Substrate	Non-substrate	0.7615
CYP450 1A2 Inhibitor	Non-inhibitor	0.5675
CYP450 2C9 Inhibitor	Non-inhibitor	0.8705
CYP450 2D6 Inhibitor	Non-inhibitor	0.8750
CYP450 2C19 Inhibitor	Non-inhibitor	0.7115
CYP450 3A4 Inhibitor	Non-inhibitor	0.6695
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6946
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9254
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9122
AMES Toxicity	Non AMES toxic	0.7402
Carcinogens	Non-carcinogens	0.5872
Fish Toxicity	Low FHMT	0.6191
Tetrahymena Pyriformis Toxicity	High TPT	0.9920
Honey Bee Toxicity	Low HBT	0.7420
Biodegradation	Not ready biodegradable	0.9653
Acute Oral Toxicity	III	0.7951
Carcinogenicity (Three-class)	Non-required	0.6904

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4308	LogS
Caco-2 Permeability	1.5760	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7863	LD50, mol/kg
Fish Toxicity	1.3858	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7185	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.