BITOLYLENE DIISOCYANATE

From www.fda.gov

2D Structure
CID	7072
IUPAC Name	1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
InChI	InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3
InChI Key	ICLCCFKUSALICQ-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)C)N=C=O
Molecular Formula	C16H12N2O2
Wikipedia	bitolylene diisocyanate

From Pubchem

Property Name	Property Value
Molecular Weight	264.284
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	384.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 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 Y A A A A A A A A A A B Q A A A H g A A A A A A D A i B G A A y w I I A A A C o A i R C V A C C A A A g A g A I i A A A Z I g I I C K A k Z G A I A B g g A A I y A c Q g M A O i A A C A A A C A A A Q A A Q A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	58.9
Monoisotopic Mass	264.09
Exact Mass	264.09
XLogP3	None
XLogP3-AA	5.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9856
Human Intestinal Absorption	HIA+	0.9772
Caco-2 Permeability	Caco2+	0.7554
P-glycoprotein Substrate	Non-substrate	0.8114
P-glycoprotein Inhibitor	Non-inhibitor	0.5523
P-glycoprotein Inhibitor	Non-inhibitor	0.7099
Renal Organic Cation Transporter	Non-inhibitor	0.8481
Distribution
Subcellular localization	Mitochondria	0.9211
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6666
CYP450 2D6 Substrate	Non-substrate	0.8613
CYP450 3A4 Substrate	Non-substrate	0.5482
CYP450 1A2 Inhibitor	Non-inhibitor	0.7855
CYP450 2C9 Inhibitor	Non-inhibitor	0.5780
CYP450 2D6 Inhibitor	Non-inhibitor	0.9273
CYP450 2C19 Inhibitor	Non-inhibitor	0.5188
CYP450 3A4 Inhibitor	Non-inhibitor	0.8099
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6772
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9923
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8774
AMES Toxicity	AMES toxic	0.8088
Carcinogens	Carcinogens	0.7030
Fish Toxicity	High FHMT	0.8241
Tetrahymena Pyriformis Toxicity	High TPT	0.9949
Honey Bee Toxicity	Low HBT	0.8761
Biodegradation	Not ready biodegradable	0.9944
Acute Oral Toxicity	III	0.5439
Carcinogenicity (Three-class)	Non-required	0.3992

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.1728	LogS
Caco-2 Permeability	1.6902	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7676	LD50, mol/kg
Fish Toxicity	0.7655	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5162	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Biphenyls and derivatives
Intermediate Tree Nodes	Benzidines
Direct Parent	3,3'-disubstituted benzidines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Toluenes Isocyanates Propargyl-type 1,3-dipolar organic compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	3,3'-disubstituted benzidine - Toluene - 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 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.