POLY(FORMALDEHYDE-CO-TRINONYLPHENYL PHOSPHITE)

Mainterm	POLY(FORMALDEHYDE-CO-TRINONYLPHENYL PHOSPHITE)
CAS Reg.No.(or other ID)	56889-59-9
Regnum	175.105 177.2600

From www.fda.gov

2D Structure
CID	6453409
IUPAC Name	formaldehyde;(2-hexylphenyl) bis(2-nonylphenyl) phosphite
InChI	InChI=1S/C42H63O3P.CH2O/c1-4-7-10-13-15-17-20-29-38-32-23-26-35-41(38)44-46(43-40-34-25-22-31-37(40)28-19-12-9-6-3)45-42-36-27-24-33-39(42)30-21-18-16-14-11-8-5-2;1-2/h22-27,31-36H,4-21,28-30H2,1-3H3;1H2
InChI Key	WCOYLGXVRLPCOA-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC=CC=C1OP(OC2=CC=CC=C2CCCCCC)OC3=CC=CC=C3CCCCCCCCC.C=O
Molecular Formula	C43H65O4P

From Pubchem

Property Name	Property Value
Molecular Weight	676.963
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	27
Complexity	650.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O 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 I y B o A A A R C I A i B C g 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	44.8
Monoisotopic Mass	676.462
Exact Mass	676.462
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	48
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9413
Human Intestinal Absorption	HIA+	0.9948
Caco-2 Permeability	Caco2+	0.6160
P-glycoprotein Substrate	Substrate	0.5059
P-glycoprotein Inhibitor	Inhibitor	0.7521
P-glycoprotein Inhibitor	Non-inhibitor	0.5710
Renal Organic Cation Transporter	Non-inhibitor	0.8343
Distribution
Subcellular localization	Mitochondria	0.8129
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7964
CYP450 2D6 Substrate	Non-substrate	0.7681
CYP450 3A4 Substrate	Substrate	0.6249
CYP450 1A2 Inhibitor	Non-inhibitor	0.5350
CYP450 2C9 Inhibitor	Non-inhibitor	0.6024
CYP450 2D6 Inhibitor	Non-inhibitor	0.8667
CYP450 2C19 Inhibitor	Non-inhibitor	0.5153
CYP450 3A4 Inhibitor	Inhibitor	0.6989
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5116
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.6446
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5198
AMES Toxicity	Non AMES toxic	0.8438
Carcinogens	Non-carcinogens	0.6541
Fish Toxicity	High FHMT	0.9997
Tetrahymena Pyriformis Toxicity	High TPT	0.9980
Honey Bee Toxicity	High HBT	0.8187
Biodegradation	Not ready biodegradable	0.8912
Acute Oral Toxicity	III	0.7070
Carcinogenicity (Three-class)	Non-required	0.6487

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.8738	LogS
Caco-2 Permeability	0.8941	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0522	LD50, mol/kg
Fish Toxicity	-0.2569	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.7937	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	Aldehydes Organic oxides Hydrocarbon derivatives Organic phosphites
Molecular Framework	Not available
Substituents	Phenoxy compound - Organic phosphite - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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.