2-TERT-BUTYL-ALPHA-(3-TERT-BUTYL-4-HYDROXYPHENYL)-P-CUMENYL BIS(P-NONYLPHENYL) PHOSPHITE

Mainterm	2-TERT-BUTYL-ALPHA-(3-TERT-BUTYL-4-HYDROXYPHENYL)-P-CUMENYL BIS(P-NONYLPHENYL) PHOSPHITE
CAS Reg.No.(or other ID)	20227-53-6
Regnum	178.2010

From www.fda.gov

2D Structure
CID	88417
IUPAC Name	[2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]phenyl] bis(4-nonylphenyl) phosphite
InChI	InChI=1S/C53H77O4P/c1-11-13-15-17-19-21-23-25-41-27-33-45(34-28-41)55-58(56-46-35-29-42(30-36-46)26-24-22-20-18-16-14-12-2)57-50-38-32-44(40-48(50)52(6,7)8)53(9,10)43-31-37-49(54)47(39-43)51(3,4)5/h27-40,54H,11-26H2,1-10H3
InChI Key	GVCIJKWSBDKBJP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC=C(C=C1)OP(OC2=CC=C(C=C2)CCCCCCCCC)OC3=C(C=C(C=C3)C(C)(C)C4=CC(=C(C=C4)O)C(C)(C)C)C(C)(C)C
Molecular Formula	C53H77O4P
Wikipedia	4,4'-isopropylidenebis(2-tert-butylphenol) bis(4-nonylphenyl) phosphite

From Pubchem

Property Name	Property Value
Molecular Weight	809.169
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	26
Complexity	1020.0
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 G A A A A A A A A B V A A A G g A A C C A A D g S A m A A y B o A A A x 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 C E R K A c A A k w B E I m A e A w P A P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	47.9
Monoisotopic Mass	808.556
Exact Mass	808.556
XLogP3	None
XLogP3-AA	20.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	58
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+	0.9193
Human Intestinal Absorption	HIA+	0.9883
Caco-2 Permeability	Caco2+	0.5808
P-glycoprotein Substrate	Substrate	0.6042
P-glycoprotein Inhibitor	Inhibitor	0.5840
P-glycoprotein Inhibitor	Non-inhibitor	0.6392
Renal Organic Cation Transporter	Non-inhibitor	0.8682
Distribution
Subcellular localization	Mitochondria	0.8366
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7416
CYP450 2D6 Substrate	Non-substrate	0.7909
CYP450 3A4 Substrate	Substrate	0.6811
CYP450 1A2 Inhibitor	Non-inhibitor	0.8004
CYP450 2C9 Inhibitor	Non-inhibitor	0.5588
CYP450 2D6 Inhibitor	Non-inhibitor	0.8729
CYP450 2C19 Inhibitor	Non-inhibitor	0.6086
CYP450 3A4 Inhibitor	Inhibitor	0.5699
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6337
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5438
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5311
AMES Toxicity	Non AMES toxic	0.8835
Carcinogens	Non-carcinogens	0.6128
Fish Toxicity	High FHMT	0.9969
Tetrahymena Pyriformis Toxicity	High TPT	0.9985
Honey Bee Toxicity	High HBT	0.8434
Biodegradation	Not ready biodegradable	0.9816
Acute Oral Toxicity	III	0.5546
Carcinogenicity (Three-class)	Non-required	0.7093

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.8745	LogS
Caco-2 Permeability	0.6690	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8250	LD50, mol/kg
Fish Toxicity	-0.3522	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.0487	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Organic phosphites Phenylpropanes Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - Phenoxy compound - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic phosphite - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.