1,4-Dioxa-8-azaspiro[45]decane, 7,7,9,9-tetramethyl-

Mainterm	1,4-Dioxa-8-azaspiro[45]decane, 7,7,9,9-tetramethyl-
CAS Reg.No.(or other ID)	36793-27-8
Regnum

From www.fda.gov

2D Structure
CID	567045
IUPAC Name	7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decane
InChI	InChI=1S/C11H21NO2/c1-9(2)7-11(13-5-6-14-11)8-10(3,4)12-9/h12H,5-8H2,1-4H3
InChI Key	MWAUGJALACXHOU-UHFFFAOYSA-N
Canonical SMILES	CC1(CC2(CC(N1)(C)C)OCCO2)C
Molecular Formula	C11H21NO2
Wikipedia	2,2,6,6-tetramethyl-4-piperidone ethylene ketal

From Pubchem

Property Name	Property Value
Molecular Weight	199.294
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	211.0
CACTVS Substructure Key Fingerprint	A A A D c e B y M A A A A A A A A A A A A A A A A A A A A S A A A A A s A A A A A A A A A A A A A A A A H g A Q A A A A D I y h g A I C C A L A B 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 R A A I A g A A m A A A G E A C G A A E Q g E 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 A A A A A A = =
Topological Polar Surface Area	30.5
Monoisotopic Mass	199.157
Exact Mass	199.157
XLogP3	None
XLogP3-AA	1.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9589
Human Intestinal Absorption	HIA+	0.9687
Caco-2 Permeability	Caco2+	0.5362
P-glycoprotein Substrate	Non-substrate	0.5676
P-glycoprotein Inhibitor	Non-inhibitor	0.7631
P-glycoprotein Inhibitor	Non-inhibitor	0.9882
Renal Organic Cation Transporter	Non-inhibitor	0.7185
Distribution
Subcellular localization	Lysosome	0.6350
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8969
CYP450 2D6 Substrate	Non-substrate	0.7305
CYP450 3A4 Substrate	Substrate	0.5962
CYP450 1A2 Inhibitor	Non-inhibitor	0.8972
CYP450 2C9 Inhibitor	Non-inhibitor	0.8464
CYP450 2D6 Inhibitor	Non-inhibitor	0.7852
CYP450 2C19 Inhibitor	Non-inhibitor	0.7790
CYP450 3A4 Inhibitor	Non-inhibitor	0.9561
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9336
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9332
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9169
AMES Toxicity	Non AMES toxic	0.7949
Carcinogens	Non-carcinogens	0.8986
Fish Toxicity	Low FHMT	0.8890
Tetrahymena Pyriformis Toxicity	High TPT	0.7812
Honey Bee Toxicity	Low HBT	0.5179
Biodegradation	Not ready biodegradable	0.9035
Acute Oral Toxicity	III	0.6709
Carcinogenicity (Three-class)	Non-required	0.5827

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8001	LogS
Caco-2 Permeability	1.2840	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3934	LD50, mol/kg
Fish Toxicity	2.3721	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0748	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azaspirodecane derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Azaspirodecane derivatives
Alternative Parents	Organopnictogen compounds Piperidines Hydrocarbon derivatives 1,3-dioxolanes Dialkylamines Oxacyclic compounds Azacyclic compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Azaspirodecane - Ketal - Piperidine - Meta-dioxolane - Oxacycle - Azacycle - Secondary amine - Secondary aliphatic amine - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.