1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE

Mainterm	1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE
CAS Reg.No.(or other ID)	38661-72-2
Regnum	177.1680

From www.fda.gov

2D Structure
CID	53172
IUPAC Name	1,3-bis(isocyanatomethyl)cyclohexane
InChI	InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
InChI Key	XSCLFFBWRKTMTE-UHFFFAOYSA-N
Canonical SMILES	C1CC(CC(C1)CN=C=O)CN=C=O
Molecular Formula	C10H14N2O2

From Pubchem

Property Name	Property Value
Molecular Weight	194.234
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 A A A A A H g A A A A A A D Q D B A A Q A A A I A A A A o A A A A F A A A A A A A A A A A A A A A A A A A A A I A g A A A A A A A A A A A A A E Q g E A O A A A A 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	194.106
Exact Mass	194.106
XLogP3	None
XLogP3-AA	3.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9805
Human Intestinal Absorption	HIA+	0.7856
Caco-2 Permeability	Caco2+	0.5762
P-glycoprotein Substrate	Non-substrate	0.7545
P-glycoprotein Inhibitor	Non-inhibitor	0.9081
P-glycoprotein Inhibitor	Non-inhibitor	0.6899
Renal Organic Cation Transporter	Non-inhibitor	0.5281
Distribution
Subcellular localization	Mitochondria	0.8591
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8445
CYP450 2D6 Substrate	Non-substrate	0.7658
CYP450 3A4 Substrate	Non-substrate	0.7734
CYP450 1A2 Inhibitor	Non-inhibitor	0.7772
CYP450 2C9 Inhibitor	Non-inhibitor	0.8434
CYP450 2D6 Inhibitor	Non-inhibitor	0.9302
CYP450 2C19 Inhibitor	Non-inhibitor	0.8613
CYP450 3A4 Inhibitor	Non-inhibitor	0.7988
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8851
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8202
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9306
AMES Toxicity	Non AMES toxic	0.6260
Carcinogens	Non-carcinogens	0.6838
Fish Toxicity	Low FHMT	0.8266
Tetrahymena Pyriformis Toxicity	High TPT	0.9872
Honey Bee Toxicity	Low HBT	0.6368
Biodegradation	Not ready biodegradable	0.9522
Acute Oral Toxicity	III	0.8289
Carcinogenicity (Three-class)	Non-required	0.6051

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0732	LogS
Caco-2 Permeability	1.2542	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0527	LD50, mol/kg
Fish Toxicity	1.7435	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4435	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Isocyanates
Intermediate Tree Nodes	Not available
Direct Parent	Isocyanates
Alternative Parents	Organopnictogen compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Propargyl-type 1,3-dipolar organic compounds
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.