Methylene-bis - cyclohexamine

Mainterm	Methylene-bis - cyclohexamine
CAS Reg.No.(or other ID)	1761-71-3
Regnum

From www.fda.gov

2D Structure
CID	15660
IUPAC Name	4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine
InChI	InChI=1S/C13H26N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h10-13H,1-9,14-15H2
InChI Key	DZIHTWJGPDVSGE-UHFFFAOYSA-N
Canonical SMILES	C1CC(CCC1CC2CCC(CC2)N)N
Molecular Formula	C13H26N2
Wikipedia	Bis(4-aminocyclohexyl)methane

From Pubchem

Property Name	Property Value
Molecular Weight	210.365
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	157.0
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 A 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 A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.0
Monoisotopic Mass	210.21
Exact Mass	210.21
XLogP3	None
XLogP3-AA	1.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9406
Human Intestinal Absorption	HIA+	0.9457
Caco-2 Permeability	Caco2+	0.6083
P-glycoprotein Substrate	Non-substrate	0.6795
P-glycoprotein Inhibitor	Non-inhibitor	0.8641
P-glycoprotein Inhibitor	Non-inhibitor	0.7693
Renal Organic Cation Transporter	Non-inhibitor	0.6636
Distribution
Subcellular localization	Lysosome	0.6704
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8602
CYP450 2D6 Substrate	Non-substrate	0.5514
CYP450 3A4 Substrate	Non-substrate	0.8089
CYP450 1A2 Inhibitor	Non-inhibitor	0.5898
CYP450 2C9 Inhibitor	Non-inhibitor	0.7994
CYP450 2D6 Inhibitor	Non-inhibitor	0.8269
CYP450 2C19 Inhibitor	Non-inhibitor	0.7076
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5430
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9043
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7262
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7630
Fish Toxicity	High FHMT	0.8464
Tetrahymena Pyriformis Toxicity	High TPT	0.8095
Honey Bee Toxicity	Low HBT	0.6930
Biodegradation	Not ready biodegradable	0.8393
Acute Oral Toxicity	III	0.8650
Carcinogenicity (Three-class)	Non-required	0.6521

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6812	LogS
Caco-2 Permeability	1.1001	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2558	LD50, mol/kg
Fish Toxicity	1.6679	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3693	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.