3,9-BIS(2,4-BIS(1-METHYL-1-PHENYLETHYL)PHENOXY)-2,4,8,10-TETRAOXA-3,9-DIPHOPHASPIRO(5,5)UNDECANE

Mainterm	3,9-BIS(2,4-BIS(1-METHYL-1-PHENYLETHYL)PHENOXY)-2,4,8,10-TETRAOXA-3,9-DIPHOPHASPIRO(5,5)UNDECANE
CAS Reg.No.(or other ID)	154862-43-8
Regnum	178.2010

From www.fda.gov

2D Structure
CID	164499
IUPAC Name	3,9-bis[2,4-bis(2-phenylpropan-2-yl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
InChI	InChI=1S/C53H58O6P2/c1-49(2,39-21-13-9-14-22-39)43-29-31-47(45(33-43)51(5,6)41-25-17-11-18-26-41)58-60-54-35-53(36-55-60)37-56-61(57-38-53)59-48-32-30-44(50(3,4)40-23-15-10-16-24-40)34-46(48)52(7,8)42-27-19-12-20-28-42/h9-34H,35-38H2,1-8H3
InChI Key	WBWXVCMXGYSMQA-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)OP3OCC4(CO3)COP(OC4)OC5=C(C=C(C=C5)C(C)(C)C6=CC=CC=C6)C(C)(C)C7=CC=CC=C7)C(C)(C)C8=CC=CC=C8
Molecular Formula	C53H58O6P2

From Pubchem

Property Name	Property Value
Molecular Weight	852.989
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Complexity	1240.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O 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 0 a M G D A A A A A A A B V A A A G g A A A C A A D g S g m A I y B o A A A R C A A i B C A A A C A A A g I A A I i A A G C I g I J i K A E R K A M A A l w B E I i A e A w P A 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	55.4
Monoisotopic Mass	852.371
Exact Mass	852.371
XLogP3	None
XLogP3-AA	14.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	61
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+	0.9323
Human Intestinal Absorption	HIA+	0.9685
Caco-2 Permeability	Caco2+	0.6092
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Inhibitor	0.8203
P-glycoprotein Inhibitor	Non-inhibitor	0.8613
Renal Organic Cation Transporter	Non-inhibitor	0.8295
Distribution
Subcellular localization	Mitochondria	0.7126
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8235
CYP450 2D6 Substrate	Non-substrate	0.7819
CYP450 3A4 Substrate	Substrate	0.6076
CYP450 1A2 Inhibitor	Non-inhibitor	0.5432
CYP450 2C9 Inhibitor	Non-inhibitor	0.6744
CYP450 2D6 Inhibitor	Non-inhibitor	0.8939
CYP450 2C19 Inhibitor	Inhibitor	0.5347
CYP450 3A4 Inhibitor	Non-inhibitor	0.6861
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7277
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6618
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8552
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.7475
Fish Toxicity	High FHMT	0.7552
Tetrahymena Pyriformis Toxicity	High TPT	0.9573
Honey Bee Toxicity	High HBT	0.8715
Biodegradation	Not ready biodegradable	0.9219
Acute Oral Toxicity	IV	0.6298
Carcinogenicity (Three-class)	Non-required	0.5984

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3254	LogS
Caco-2 Permeability	1.0302	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0662	LD50, mol/kg
Fish Toxicity	0.4272	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7944	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids
Subclass	Linear diarylheptanoids
Intermediate Tree Nodes	Not available
Direct Parent	Linear diarylheptanoids
Alternative Parents	Diphenylmethanes Organic phosphites Phenylpropanes Hydrocarbon derivatives Organooxygen compounds Phenoxy compounds Oxacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Linear 1,7-diphenylheptane skeleton - Diphenylmethane - Phenylpropane - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Organic phosphite - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.