2,6-BIS((DIMETHYLAMINO)METHYL)CYCLOHEXANONE

Mainterm	2,6-BIS((DIMETHYLAMINO)METHYL)CYCLOHEXANONE
CAS Reg.No.(or other ID)	2478-21-9
Regnum	176.300

From www.fda.gov

2D Structure
CID	358900
IUPAC Name	2,6-bis[(dimethylamino)methyl]cyclohexan-1-one
InChI	InChI=1S/C12H24N2O/c1-13(2)8-10-6-5-7-11(12(10)15)9-14(3)4/h10-11H,5-9H2,1-4H3
InChI Key	WFFCWXMFKGCIGF-UHFFFAOYSA-N
Canonical SMILES	CN(C)CC1CCCC(C1=O)CN(C)C
Molecular Formula	C12H24N2O
Wikipedia	2,6-bis((dimethylamino)methyl)cyclohexanone

From Pubchem

Property Name	Property Value
Molecular Weight	212.337
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	194.0
CACTVS Substructure Key Fingerprint	A A A D c e B z I 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 Q T B g A Q C A A M A A A A I A I A Q A A A A A A A A A A A A A A E I A A A A A B o A g A A E A A A A A A A A A A E Y i E C O A A A 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 = =
Topological Polar Surface Area	23.6
Monoisotopic Mass	212.189
Exact Mass	212.189
XLogP3	None
XLogP3-AA	1.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9268
Human Intestinal Absorption	HIA+	0.9466
Caco-2 Permeability	Caco2+	0.7428
P-glycoprotein Substrate	Non-substrate	0.5539
P-glycoprotein Inhibitor	Non-inhibitor	0.6379
P-glycoprotein Inhibitor	Inhibitor	0.6266
Renal Organic Cation Transporter	Non-inhibitor	0.5096
Distribution
Subcellular localization	Mitochondria	0.8408
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8347
CYP450 2D6 Substrate	Non-substrate	0.5331
CYP450 3A4 Substrate	Substrate	0.5393
CYP450 1A2 Inhibitor	Non-inhibitor	0.9045
CYP450 2C9 Inhibitor	Non-inhibitor	0.9369
CYP450 2D6 Inhibitor	Non-inhibitor	0.9231
CYP450 2C19 Inhibitor	Non-inhibitor	0.9450
CYP450 3A4 Inhibitor	Non-inhibitor	0.9605
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9745
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5894
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6149
AMES Toxicity	Non AMES toxic	0.6962
Carcinogens	Non-carcinogens	0.6925
Fish Toxicity	High FHMT	0.7759
Tetrahymena Pyriformis Toxicity	Low TPT	0.9299
Honey Bee Toxicity	Low HBT	0.5520
Biodegradation	Not ready biodegradable	0.9620
Acute Oral Toxicity	III	0.7475
Carcinogenicity (Three-class)	Non-required	0.5887

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1726	LogS
Caco-2 Permeability	1.5155	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2176	LD50, mol/kg
Fish Toxicity	1.8250	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3239	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Tertiary amines
Direct Parent	Trialkylamines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organic oxides Cyclic ketones
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclic ketone - Tertiary aliphatic amine - Ketone - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.