3-AMINOMETHYL-3,5,5-TRIMETHYLCYCLOHEXYLAMINE

Mainterm	3-AMINOMETHYL-3,5,5-TRIMETHYLCYCLOHEXYLAMINE
CAS Reg.No.(or other ID)	2855-13-2
Regnum	175.105 175.300

From www.fda.gov

2D Structure
CID	17857
IUPAC Name	3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine
InChI	InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3
InChI Key	RNLHGQLZWXBQNY-UHFFFAOYSA-N
Canonical SMILES	CC1(CC(CC(C1)(C)CN)N)C
Molecular Formula	C10H22N2
Wikipedia	isophorondiamin

From Pubchem

Property Name	Property Value
Molecular Weight	170.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	165.0
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 A A A A A A A A A A A A A A A A H A A Q A A A A D i 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 E A P A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.0
Monoisotopic Mass	170.178
Exact Mass	170.178
XLogP3	None
XLogP3-AA	1.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9278
Human Intestinal Absorption	HIA+	0.9761
Caco-2 Permeability	Caco2+	0.5575
P-glycoprotein Substrate	Non-substrate	0.5333
P-glycoprotein Inhibitor	Non-inhibitor	0.8819
P-glycoprotein Inhibitor	Non-inhibitor	0.6167
Renal Organic Cation Transporter	Non-inhibitor	0.7551
Distribution
Subcellular localization	Lysosome	0.9181
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8650
CYP450 2D6 Substrate	Non-substrate	0.5482
CYP450 3A4 Substrate	Non-substrate	0.6164
CYP450 1A2 Inhibitor	Non-inhibitor	0.8256
CYP450 2C9 Inhibitor	Non-inhibitor	0.8658
CYP450 2D6 Inhibitor	Non-inhibitor	0.7074
CYP450 2C19 Inhibitor	Non-inhibitor	0.8814
CYP450 3A4 Inhibitor	Non-inhibitor	0.6947
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8688
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9889
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7941
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.6522
Fish Toxicity	High FHMT	0.5359
Tetrahymena Pyriformis Toxicity	High TPT	0.9188
Honey Bee Toxicity	Low HBT	0.6349
Biodegradation	Not ready biodegradable	0.9560
Acute Oral Toxicity	III	0.8121
Carcinogenicity (Three-class)	Non-required	0.5930

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1939	LogS
Caco-2 Permeability	1.0858	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2256	LD50, mol/kg
Fish Toxicity	2.0822	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1003	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.