TRIS(NONYLPHENYL) PHOSPHITE

From www.fda.gov

2D Structure
CID	85595
IUPAC Name	tris(2-nonylphenyl) phosphite
InChI	InChI=1S/C45H69O3P/c1-4-7-10-13-16-19-22-31-40-34-25-28-37-43(40)46-49(47-44-38-29-26-35-41(44)32-23-20-17-14-11-8-5-2)48-45-39-30-27-36-42(45)33-24-21-18-15-12-9-6-3/h25-30,34-39H,4-24,31-33H2,1-3H3
InChI Key	WGKLOLBTFWFKOD-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC=CC=C1OP(OC2=CC=CC=C2CCCCCCCCC)OC3=CC=CC=C3CCCCCCCCC
Molecular Formula	C45H69O3P
Wikipedia	tri(O-nonylphenyl) phosphite

From Pubchem

Property Name	Property Value
Molecular Weight	689.018
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	30
Complexity	637.0
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 I 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 O A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	27.7
Monoisotopic Mass	688.498
Exact Mass	688.498
XLogP3	None
XLogP3-AA	19.3
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+	0.9614
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6494
P-glycoprotein Substrate	Non-substrate	0.5462
P-glycoprotein Inhibitor	Inhibitor	0.7374
P-glycoprotein Inhibitor	Non-inhibitor	0.6831
Renal Organic Cation Transporter	Non-inhibitor	0.8297
Distribution
Subcellular localization	Mitochondria	0.8131
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7688
CYP450 2D6 Substrate	Non-substrate	0.7382
CYP450 3A4 Substrate	Substrate	0.6037
CYP450 1A2 Inhibitor	Non-inhibitor	0.5495
CYP450 2C9 Inhibitor	Non-inhibitor	0.6593
CYP450 2D6 Inhibitor	Non-inhibitor	0.8627
CYP450 2C19 Inhibitor	Non-inhibitor	0.5124
CYP450 3A4 Inhibitor	Non-inhibitor	0.5701
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6406
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.7709
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.6075
AMES Toxicity	Non AMES toxic	0.8694
Carcinogens	Non-carcinogens	0.6229
Fish Toxicity	High FHMT	0.9963
Tetrahymena Pyriformis Toxicity	High TPT	0.9960
Honey Bee Toxicity	High HBT	0.8429
Biodegradation	Not ready biodegradable	0.9379
Acute Oral Toxicity	III	0.8123
Carcinogenicity (Three-class)	Non-required	0.5966

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-6.2028	LogS
Caco-2 Permeability	1.0051	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0852	LD50, mol/kg
Fish Toxicity	-0.1393	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8590	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.