BIS(ISOCYANATOMETHYL)CYCLOHEXANE

Mainterm	BIS(ISOCYANATOMETHYL)CYCLOHEXANE
CAS Reg.No.(or other ID)	42170-25-2
Regnum	177.1680

From www.fda.gov

2D Structure
CID	170614
IUPAC Name	1,1-bis(isocyanatomethyl)cyclohexane
InChI	InChI=1S/C10H14N2O2/c13-8-11-6-10(7-12-9-14)4-2-1-3-5-10/h1-7H2
InChI Key	QXRRAZIZHCWBQY-UHFFFAOYSA-N
Canonical SMILES	C1CCC(CC1)(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	248.0
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 g 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 w A A A A A A A A A A A A A E Q g E A P 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 A A A A = =
Topological Polar Surface Area	58.9
Monoisotopic Mass	194.106
Exact Mass	194.106
XLogP3	None
XLogP3-AA	4.0
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+	0.9853
Human Intestinal Absorption	HIA+	0.7943
Caco-2 Permeability	Caco2+	0.5398
P-glycoprotein Substrate	Non-substrate	0.7201
P-glycoprotein Inhibitor	Non-inhibitor	0.8542
P-glycoprotein Inhibitor	Inhibitor	0.5357
Renal Organic Cation Transporter	Non-inhibitor	0.5184
Distribution
Subcellular localization	Mitochondria	0.8412
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8379
CYP450 2D6 Substrate	Non-substrate	0.7907
CYP450 3A4 Substrate	Non-substrate	0.7101
CYP450 1A2 Inhibitor	Non-inhibitor	0.8082
CYP450 2C9 Inhibitor	Non-inhibitor	0.8238
CYP450 2D6 Inhibitor	Non-inhibitor	0.9032
CYP450 2C19 Inhibitor	Non-inhibitor	0.8414
CYP450 3A4 Inhibitor	Inhibitor	0.6372
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8561
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9336
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9075
AMES Toxicity	Non AMES toxic	0.6823
Carcinogens	Non-carcinogens	0.6674
Fish Toxicity	Low FHMT	0.8379
Tetrahymena Pyriformis Toxicity	High TPT	0.9695
Honey Bee Toxicity	Low HBT	0.6441
Biodegradation	Not ready biodegradable	0.9933
Acute Oral Toxicity	III	0.7848
Carcinogenicity (Three-class)	Non-required	0.5912

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3577	LogS
Caco-2 Permeability	1.2091	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2141	LD50, mol/kg
Fish Toxicity	1.7382	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5142	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.