CYCLIC NEOPENTANETETRAYL BIS(OCTADECYL PHOSPHITE)

Mainterm	CYCLIC NEOPENTANETETRAYL BIS(OCTADECYL PHOSPHITE)
CAS Reg.No.(or other ID)	3806-34-6
Regnum	178.2010

From www.fda.gov

2D Structure
CID	19645
IUPAC Name	3,9-dioctadecoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
InChI	InChI=1S/C41H82O6P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-48-44-37-41(38-45-48)39-46-49(47-40-41)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChI Key	PZRWFKGUFWPFID-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OC2)OCCCCCCCCCCCCCCCCCC
Molecular Formula	C41H82O6P2
Wikipedia	distearyl pentaerythritol diphosphite

From Pubchem

Property Name	Property Value
Molecular Weight	733.049
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	36
Complexity	611.0
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 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 g 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 K 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 A A = =
Topological Polar Surface Area	55.4
Monoisotopic Mass	732.559
Exact Mass	732.559
XLogP3	None
XLogP3-AA	17.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	49
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+	0.9756
Human Intestinal Absorption	HIA+	0.9342
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Substrate	0.6140
P-glycoprotein Inhibitor	Inhibitor	0.7939
P-glycoprotein Inhibitor	Non-inhibitor	0.9408
Renal Organic Cation Transporter	Non-inhibitor	0.7881
Distribution
Subcellular localization	Mitochondria	0.5108
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8642
CYP450 2D6 Substrate	Non-substrate	0.7787
CYP450 3A4 Substrate	Substrate	0.5772
CYP450 1A2 Inhibitor	Non-inhibitor	0.8152
CYP450 2C9 Inhibitor	Non-inhibitor	0.8199
CYP450 2D6 Inhibitor	Non-inhibitor	0.9042
CYP450 2C19 Inhibitor	Non-inhibitor	0.7551
CYP450 3A4 Inhibitor	Non-inhibitor	0.8529
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9056
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5288
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7159
AMES Toxicity	Non AMES toxic	0.7417
Carcinogens	Non-carcinogens	0.7973
Fish Toxicity	High FHMT	0.5765
Tetrahymena Pyriformis Toxicity	High TPT	0.9959
Honey Bee Toxicity	High HBT	0.8129
Biodegradation	Not ready biodegradable	0.9837
Acute Oral Toxicity	III	0.3078
Carcinogenicity (Three-class)	Non-required	0.5842

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9196	LogS
Caco-2 Permeability	0.5858	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.1161	LD50, mol/kg
Fish Toxicity	1.3224	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8805	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.