N,N-DIMETHYLCYCLOHEXYLAMINE

Mainterm	N,N-DIMETHYLCYCLOHEXYLAMINE
CAS Reg.No.(or other ID)	98-94-2
Regnum	177.2600

From www.fda.gov

2D Structure
CID	7415
IUPAC Name	N,N-dimethylcyclohexanamine
InChI	InChI=1S/C8H17N/c1-9(2)8-6-4-3-5-7-8/h8H,3-7H2,1-2H3
InChI Key	SVYKKECYCPFKGB-UHFFFAOYSA-N
Canonical SMILES	CN(C)C1CCCCC1
Molecular Formula	C8H17N
Wikipedia	N,N-dimethylcyclohexylamine

From Pubchem

Property Name	Property Value
Molecular Weight	127.231
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	72.6
CACTVS Substructure Key Fingerprint	A A A D c e B y 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 A A A A A C C j B A A Q C A A 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 I A A A A A A I A g A A E A A A A A A A A A A E Q 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 A A A A = =
Topological Polar Surface Area	3.2
Monoisotopic Mass	127.136
Exact Mass	127.136
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9606
Human Intestinal Absorption	HIA+	0.9619
Caco-2 Permeability	Caco2+	0.7348
P-glycoprotein Substrate	Non-substrate	0.6877
P-glycoprotein Inhibitor	Non-inhibitor	0.9115
P-glycoprotein Inhibitor	Non-inhibitor	0.9741
Renal Organic Cation Transporter	Non-inhibitor	0.5374
Distribution
Subcellular localization	Lysosome	0.7733
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7931
CYP450 2D6 Substrate	Non-substrate	0.5976
CYP450 3A4 Substrate	Non-substrate	0.5137
CYP450 1A2 Inhibitor	Non-inhibitor	0.7583
CYP450 2C9 Inhibitor	Non-inhibitor	0.9532
CYP450 2D6 Inhibitor	Non-inhibitor	0.9488
CYP450 2C19 Inhibitor	Non-inhibitor	0.9065
CYP450 3A4 Inhibitor	Non-inhibitor	0.9842
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9358
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8414
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7705
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.7433
Fish Toxicity	High FHMT	0.7548
Tetrahymena Pyriformis Toxicity	Low TPT	0.6937
Honey Bee Toxicity	Low HBT	0.6483
Biodegradation	Not ready biodegradable	0.6858
Acute Oral Toxicity	II	0.7344
Carcinogenicity (Three-class)	Non-required	0.6169

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8782	LogS
Caco-2 Permeability	1.3738	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5319	LD50, mol/kg
Fish Toxicity	1.4725	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0592	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 Hydrocarbon derivatives Trialkylamines
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexylamine - Tertiary aliphatic amine - Tertiary amine - Organopnictogen compound - Hydrocarbon derivative - 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.