4,4'-METHYLENEBIS(2-METHYLCYCLOHEXYLAMINE)

Mainterm	4,4'-METHYLENEBIS(2-METHYLCYCLOHEXYLAMINE)
CAS Reg.No.(or other ID)	6864-37-5
Regnum	177.1200 177.1500

From www.fda.gov

2D Structure
CID	91555
IUPAC Name	4-[(4-amino-3-methylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
InChI	InChI=1S/C15H30N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h10-15H,3-9,16-17H2,1-2H3
InChI Key	IGSBHTZEJMPDSZ-UHFFFAOYSA-N
Canonical SMILES	CC1CC(CCC1N)CC2CCC(C(C2)C)N
Molecular Formula	C15H30N2
Wikipedia	bis(4-amino-3-methylcyclohexyl)methane

From Pubchem

Property Name	Property Value
Molecular Weight	238.419
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	217.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 w Y A A A A A A A A A A A A A A A H A A Q A A A A D S j B A A Q C A A B A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A I A g A A A A A A A E A A A A A E Q g M A O A A A A A A A A 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	52.0
Monoisotopic Mass	238.241
Exact Mass	238.241
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
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+	0.9416
Human Intestinal Absorption	HIA+	0.9746
Caco-2 Permeability	Caco2+	0.6248
P-glycoprotein Substrate	Non-substrate	0.5249
P-glycoprotein Inhibitor	Non-inhibitor	0.6831
P-glycoprotein Inhibitor	Non-inhibitor	0.6786
Renal Organic Cation Transporter	Non-inhibitor	0.6828
Distribution
Subcellular localization	Lysosome	0.7787
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8415
CYP450 2D6 Substrate	Substrate	0.5423
CYP450 3A4 Substrate	Non-substrate	0.6790
CYP450 1A2 Inhibitor	Non-inhibitor	0.7841
CYP450 2C9 Inhibitor	Non-inhibitor	0.9240
CYP450 2D6 Inhibitor	Non-inhibitor	0.7716
CYP450 2C19 Inhibitor	Non-inhibitor	0.8065
CYP450 3A4 Inhibitor	Non-inhibitor	0.8191
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6082
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9238
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5146
AMES Toxicity	Non AMES toxic	0.9090
Carcinogens	Non-carcinogens	0.7656
Fish Toxicity	High FHMT	0.9754
Tetrahymena Pyriformis Toxicity	High TPT	0.9924
Honey Bee Toxicity	Low HBT	0.7434
Biodegradation	Not ready biodegradable	0.9306
Acute Oral Toxicity	III	0.8173
Carcinogenicity (Three-class)	Non-required	0.5481

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5281	LogS
Caco-2 Permeability	1.0966	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4089	LD50, mol/kg
Fish Toxicity	0.7256	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8089	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Cyclohexylamines
Intermediate Tree Nodes	Not available
Direct Parent	Cyclohexylamines
Alternative Parents	Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexylamine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Amine - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.