3,9-BIS(2-(3-(3-TERT-BUTYL-4-HYDROXY-5-METHYLPHENYL)PROPIONYLOXY)-1,1-DIMETHYLETHYL)-2,4,8,10-TETRAOXASPIRO(5.5)UNDECANE

Mainterm	3,9-BIS(2-(3-(3-TERT-BUTYL-4-HYDROXY-5-METHYLPHENYL)PROPIONYLOXY)-1,1-DIMETHYLETHYL)-2,4,8,10-TETRAOXASPIRO(5.5)UNDECANE
CAS Reg.No.(or other ID)	90498-90-1
Regnum	178.2010

From www.fda.gov

2D Structure
CID	11115306
IUPAC Name	[2-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
InChI	InChI=1S/C43H64O10/c1-27-17-29(19-31(35(27)46)39(3,4)5)13-15-33(44)48-21-41(9,10)37-50-23-43(24-51-37)25-52-38(53-26-43)42(11,12)22-49-34(45)16-14-30-18-28(2)36(47)32(20-30)40(6,7)8/h17-20,37-38,46-47H,13-16,21-26H2,1-12H3
InChI Key	CGRTZESQZZGAAU-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C(=CC(=C1)CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(OC3)C(C)(C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C)C(C)(C)C)O
Molecular Formula	C43H64O10
Wikipedia	3,9-bis(2-(3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionyloxy)-1,1-dimethylethyl)-2,4,8,10-tetraoxaspiro(5.5)undecane

From Pubchem

Property Name	Property Value
Molecular Weight	740.975
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	16
Complexity	1090.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P 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 0 a I E A A A A A A A A B Q A A A G g A A C A A A D g S w m A M y D o A A B g C I A i D S C A A C A A A g I A A A i A E E C I g Y J j K C E R K i c A A l w B E M m A e I y O C P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	130.0
Monoisotopic Mass	740.45
Exact Mass	740.45
XLogP3	None
XLogP3-AA	8.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	53
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+	0.5913
Human Intestinal Absorption	HIA-	0.5812
Caco-2 Permeability	Caco2-	0.5403
P-glycoprotein Substrate	Substrate	0.7759
P-glycoprotein Inhibitor	Non-inhibitor	0.5932
P-glycoprotein Inhibitor	Inhibitor	0.7873
Renal Organic Cation Transporter	Non-inhibitor	0.8132
Distribution
Subcellular localization	Mitochondria	0.9274
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8323
CYP450 2D6 Substrate	Non-substrate	0.8393
CYP450 3A4 Substrate	Substrate	0.6449
CYP450 1A2 Inhibitor	Non-inhibitor	0.7418
CYP450 2C9 Inhibitor	Non-inhibitor	0.6810
CYP450 2D6 Inhibitor	Non-inhibitor	0.9334
CYP450 2C19 Inhibitor	Non-inhibitor	0.6920
CYP450 3A4 Inhibitor	Non-inhibitor	0.8546
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9378
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8987
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6978
AMES Toxicity	Non AMES toxic	0.8685
Carcinogens	Non-carcinogens	0.8832
Fish Toxicity	High FHMT	0.9178
Tetrahymena Pyriformis Toxicity	High TPT	0.9990
Honey Bee Toxicity	High HBT	0.6292
Biodegradation	Not ready biodegradable	0.9684
Acute Oral Toxicity	III	0.5459
Carcinogenicity (Three-class)	Non-required	0.6423

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.4105	LogS
Caco-2 Permeability	0.6659	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5029	LD50, mol/kg
Fish Toxicity	0.6094	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5350	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Acetals Carboxylic acid esters 1,3-dioxanes Fatty acid esters Hydrocarbon derivatives Organic oxides Toluenes Dicarboxylic acids and derivatives Ortho cresols Carbonyl compounds Oxacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylpropane - O-cresol - Fatty acid ester - Toluene - Phenol - Meta-dioxane - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.