BIS(2,4-DI-TERT-BUTYL-6-METHYL PHENYL) ETHYL PHOSPHITE

Mainterm	BIS(2,4-DI-TERT-BUTYL-6-METHYL PHENYL) ETHYL PHOSPHITE
CAS Reg.No.(or other ID)	145650-60-8
Regnum	178.2010

From www.fda.gov

2D Structure
CID	6850817
IUPAC Name	bis(2,4-ditert-butyl-6-methylphenyl) ethyl phosphite
InChI	InChI=1S/C32H51O3P/c1-16-33-36(34-27-21(2)17-23(29(4,5)6)19-25(27)31(10,11)12)35-28-22(3)18-24(30(7,8)9)20-26(28)32(13,14)15/h17-20H,16H2,1-15H3
InChI Key	ZEFSGHVBJCEKAZ-UHFFFAOYSA-N
Canonical SMILES	CCOP(OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C)OC2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C
Molecular Formula	C32H51O3P
Wikipedia	bis(2,4-di-tert-butyl-6-methyl phenyl) ethyl phosphite

From Pubchem

Property Name	Property Value
Molecular Weight	514.731
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Complexity	622.0
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 A A A A A A A A A A B Q A A A G g A A A C A A D g S g m A I 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 E 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	514.358
Exact Mass	514.358
XLogP3	None
XLogP3-AA	11.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	36
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+	0.9406
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6500
P-glycoprotein Substrate	Non-substrate	0.6019
P-glycoprotein Inhibitor	Inhibitor	0.7865
P-glycoprotein Inhibitor	Non-inhibitor	0.8863
Renal Organic Cation Transporter	Non-inhibitor	0.8500
Distribution
Subcellular localization	Mitochondria	0.9088
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7787
CYP450 2D6 Substrate	Non-substrate	0.7549
CYP450 3A4 Substrate	Substrate	0.6285
CYP450 1A2 Inhibitor	Inhibitor	0.7188
CYP450 2C9 Inhibitor	Inhibitor	0.5078
CYP450 2D6 Inhibitor	Non-inhibitor	0.9183
CYP450 2C19 Inhibitor	Inhibitor	0.6509
CYP450 3A4 Inhibitor	Non-inhibitor	0.7129
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7836
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7793
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7686
AMES Toxicity	Non AMES toxic	0.9223
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9255
Tetrahymena Pyriformis Toxicity	High TPT	0.9869
Honey Bee Toxicity	High HBT	0.9064
Biodegradation	Not ready biodegradable	0.9599
Acute Oral Toxicity	III	0.4885
Carcinogenicity (Three-class)	Non-required	0.5235

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.4445	LogS
Caco-2 Permeability	1.1088	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0829	LD50, mol/kg
Fish Toxicity	0.2090	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0003	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 Toluenes Hydrocarbon derivatives Phenoxy compounds Organic phosphites
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Phenoxy compound - Toluene - 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.