TRIS(DINONYLPHENYL) PHOSPHITE

Mainterm	TRIS(DINONYLPHENYL) PHOSPHITE
CAS Reg.No.(or other ID)	1333-21-7
Regnum

From www.fda.gov

2D Structure
CID	74003
IUPAC Name	tris[3,5-di(nonyl)phenyl] phosphite
InChI	InChI=1S/C72H123O3P/c1-7-13-19-25-31-37-43-49-64-55-65(50-44-38-32-26-20-14-8-2)59-70(58-64)73-76(74-71-60-66(51-45-39-33-27-21-15-9-3)56-67(61-71)52-46-40-34-28-22-16-10-4)75-72-62-68(53-47-41-35-29-23-17-11-5)57-69(63-72)54-48-42-36-30-24-18-12-6/h55-63H,7-54H2,1-6H3
InChI Key	WRSPWQHUHVRNFV-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC(=CC(=C1)OP(OC2=CC(=CC(=C2)CCCCCCCCC)CCCCCCCCC)OC3=CC(=CC(=C3)CCCCCCCCC)CCCCCCCCC)CCCCCCCCC
Molecular Formula	C72H123O3P

From Pubchem

Property Name	Property Value
Molecular Weight	1067.747
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	54
Complexity	974.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 M A I A A A A A A A A A A A A A A A A A A A A A A A A w Y M A A A A A A A A A B U A A A G g A A A C A A D A S A m A A y B o A A A R C A A i B C A A A C A A A g I A A A i A A G C I g I J i K A E R K A M A A k w B E I i A e A w P A O A A A D A A A A A A A A A A Y A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	27.7
Monoisotopic Mass	1066.921
Exact Mass	1066.921
XLogP3	None
XLogP3-AA	33.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	76
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+	0.9562
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6333
P-glycoprotein Substrate	Non-substrate	0.5530
P-glycoprotein Inhibitor	Inhibitor	0.6650
P-glycoprotein Inhibitor	Non-inhibitor	0.6835
Renal Organic Cation Transporter	Non-inhibitor	0.8223
Distribution
Subcellular localization	Mitochondria	0.7126
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7819
CYP450 2D6 Substrate	Non-substrate	0.7624
CYP450 3A4 Substrate	Substrate	0.5741
CYP450 1A2 Inhibitor	Non-inhibitor	0.5840
CYP450 2C9 Inhibitor	Non-inhibitor	0.6732
CYP450 2D6 Inhibitor	Non-inhibitor	0.8663
CYP450 2C19 Inhibitor	Non-inhibitor	0.5666
CYP450 3A4 Inhibitor	Inhibitor	0.5000
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6170
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.7750
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5256
AMES Toxicity	Non AMES toxic	0.8918
Carcinogens	Non-carcinogens	0.5684
Fish Toxicity	High FHMT	0.9950
Tetrahymena Pyriformis Toxicity	High TPT	0.9972
Honey Bee Toxicity	High HBT	0.8752
Biodegradation	Not ready biodegradable	0.9355
Acute Oral Toxicity	III	0.7374
Carcinogenicity (Three-class)	Non-required	0.5969

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-6.1652	LogS
Caco-2 Permeability	0.9249	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8672	LD50, mol/kg
Fish Toxicity	-0.1936	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.0916	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenoxy compounds
Intermediate Tree Nodes	Not available
Direct Parent	Phenoxy compounds
Alternative Parents	Organooxygen compounds Hydrocarbon derivatives Organic phosphites
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Organic phosphite - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.