24810-tetraoxa-39-diphosphaspiro[5.5]undecane39-bis(isodecyloxy-

Mainterm	24810-tetraoxa-39-diphosphaspiro[5.5]undecane39-bis(isodecyloxy-
CAS Reg.No.(or other ID)	26544-27-4
Regnum

From www.fda.gov

2D Structure
CID	11398080
IUPAC Name	3,9-bis(8-methylnonoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
InChI	InChI=1S/C25H50O6P2/c1-23(2)15-11-7-5-9-13-17-26-32-28-19-25(20-29-32)21-30-33(31-22-25)27-18-14-10-6-8-12-16-24(3)4/h23-24H,5-22H2,1-4H3
InChI Key	YLUZWKKWWSCRSR-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCCCCCOP1OCC2(CO1)COP(OC2)OCCCCCCCC(C)C
Molecular Formula	C25H50O6P2
Wikipedia	diisodecyl pentaerythritol diphosphite

From Pubchem

Property Name	Property Value
Molecular Weight	508.617
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	18
Complexity	418.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 k S A A A A A A A A A A A A A A A G g A A A C A A D w C g g A I C A A A A A R 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 I A A A A A A A A F A A A A A A G A w 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 A A A A A A = =
Topological Polar Surface Area	55.4
Monoisotopic Mass	508.308
Exact Mass	508.308
XLogP3	None
XLogP3-AA	8.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
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+	0.9552
Human Intestinal Absorption	HIA+	0.8757
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Substrate	0.6005
P-glycoprotein Inhibitor	Inhibitor	0.7988
P-glycoprotein Inhibitor	Non-inhibitor	0.8152
Renal Organic Cation Transporter	Non-inhibitor	0.7827
Distribution
Subcellular localization	Mitochondria	0.5832
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8356
CYP450 2D6 Substrate	Non-substrate	0.7822
CYP450 3A4 Substrate	Substrate	0.6382
CYP450 1A2 Inhibitor	Non-inhibitor	0.8416
CYP450 2C9 Inhibitor	Non-inhibitor	0.8163
CYP450 2D6 Inhibitor	Non-inhibitor	0.9146
CYP450 2C19 Inhibitor	Non-inhibitor	0.7916
CYP450 3A4 Inhibitor	Non-inhibitor	0.8893
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9638
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5580
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7779
AMES Toxicity	Non AMES toxic	0.7313
Carcinogens	Non-carcinogens	0.7822
Fish Toxicity	High FHMT	0.7365
Tetrahymena Pyriformis Toxicity	High TPT	0.9975
Honey Bee Toxicity	High HBT	0.8317
Biodegradation	Not ready biodegradable	0.9918
Acute Oral Toxicity	IV	0.4077
Carcinogenicity (Three-class)	Non-required	0.5831

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.1376	LogS
Caco-2 Permeability	0.6905	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6246	LD50, mol/kg
Fish Toxicity	1.2435	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0365	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organophosphorus compounds
Class	Trialkylphosphites
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Trialkylphosphites
Alternative Parents	Organooxygen compounds Hydrocarbon derivatives Oxacyclic compounds
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Trialkylphosphite - Organic phosphite - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as trialkylphosphites. These are organic compounds containing a phosphorous acid, which is tri-esterified with alkyl groups.