TRIS(2,4-DI-TERT-BUTYLPHENYL) PHOSPHITE

Mainterm	TRIS(2,4-DI-TERT-BUTYLPHENYL) PHOSPHITE
CAS Reg.No.(or other ID)	31570-04-4
Regnum	178.2010 178.3570

From www.fda.gov

2D Structure
CID	91601
IUPAC Name	tris(2,4-ditert-butylphenyl) phosphite
InChI	InChI=1S/C42H63O3P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
InChI Key	JKIJEFPNVSHHEI-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=C(C=C1)OP(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C
Molecular Formula	C42H63O3P
Wikipedia	tris(2,4-di-tert-butylphenyl)phosphite

From Pubchem

Property Name	Property Value
Molecular Weight	646.937
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Complexity	823.0
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 g 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 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	27.7
Monoisotopic Mass	646.451
Exact Mass	646.451
XLogP3	None
XLogP3-AA	15.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	46
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+	0.9493
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6690
P-glycoprotein Substrate	Non-substrate	0.6521
P-glycoprotein Inhibitor	Inhibitor	0.6643
P-glycoprotein Inhibitor	Non-inhibitor	0.9598
Renal Organic Cation Transporter	Non-inhibitor	0.8856
Distribution
Subcellular localization	Mitochondria	0.9077
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7422
CYP450 2D6 Substrate	Non-substrate	0.7434
CYP450 3A4 Substrate	Substrate	0.6225
CYP450 1A2 Inhibitor	Inhibitor	0.7533
CYP450 2C9 Inhibitor	Non-inhibitor	0.5744
CYP450 2D6 Inhibitor	Non-inhibitor	0.9307
CYP450 2C19 Inhibitor	Inhibitor	0.6809
CYP450 3A4 Inhibitor	Non-inhibitor	0.5743
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6156
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7902
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7875
AMES Toxicity	Non AMES toxic	0.9455
Carcinogens	Non-carcinogens	0.5435
Fish Toxicity	High FHMT	0.9425
Tetrahymena Pyriformis Toxicity	High TPT	0.8992
Honey Bee Toxicity	High HBT	0.9138
Biodegradation	Not ready biodegradable	0.9755
Acute Oral Toxicity	III	0.8108
Carcinogenicity (Three-class)	Non-required	0.5088

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-6.0387	LogS
Caco-2 Permeability	1.0996	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1630	LD50, mol/kg
Fish Toxicity	-0.3680	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2676	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Organooxygen compounds Hydrocarbon derivatives Phenoxy compounds Organic phosphites
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.