2,2'-METHYLENEBIS(4,6-DI-TERT-BUTYLPHENYL) 2-ETHYLHEXYL PHOSPHITE

General Information

Mainterm2,2'-METHYLENEBIS(4,6-DI-TERT-BUTYLPHENYL) 2-ETHYLHEXYL PHOSPHITE
CAS Reg.No.(or other ID)126050-54-2
Regnum 178.2010

From www.fda.gov

Computed Descriptors

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2D Structure
CID19996246
IUPAC Name1,3,7,9-tetratert-butyl-11-(2-ethylhexoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine
InChIInChI=1S/C37H59O3P/c1-15-17-18-25(16-2)24-38-41-39-32-26(20-28(34(3,4)5)22-30(32)36(9,10)11)19-27-21-29(35(6,7)8)23-31(33(27)40-41)37(12,13)14/h20-23,25H,15-19,24H2,1-14H3
InChI KeyLOMJGCFEVIUZMW-UHFFFAOYSA-N
Canonical SMILESCCCCC(CC)COP1OC2=C(C=C(C=C2CC3=CC(=CC(=C3O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Molecular FormulaC37H59O3P
Wikipedia2,2'-methylenebis(4,6-di-tert- butylphenyl) 2-ethylhexyl phosphite

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight582.85
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count11
Complexity741.0
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 S A A A B Q A A A G g A A A C A A D w 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 4 P Q 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 Area27.7
Monoisotopic Mass582.42
Exact Mass582.42
XLogP3None
XLogP3-AA13.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count41
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9759
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5669
P-glycoprotein SubstrateSubstrate0.6892
P-glycoprotein InhibitorInhibitor0.8250
Inhibitor0.6171
Renal Organic Cation TransporterNon-inhibitor0.8217
Distribution
Subcellular localizationMitochondria0.6970
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7938
CYP450 2D6 SubstrateNon-substrate0.7527
CYP450 3A4 SubstrateSubstrate0.6871
CYP450 1A2 InhibitorNon-inhibitor0.6098
CYP450 2C9 InhibitorNon-inhibitor0.6081
CYP450 2D6 InhibitorNon-inhibitor0.8561
CYP450 2C19 InhibitorNon-inhibitor0.5714
CYP450 3A4 InhibitorNon-inhibitor0.6706
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5399
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.6046
Inhibitor0.5000
AMES ToxicityNon AMES toxic0.8077
CarcinogensNon-carcinogens0.7380
Fish ToxicityHigh FHMT0.9745
Tetrahymena Pyriformis ToxicityHigh TPT0.9981
Honey Bee ToxicityHigh HBT0.8615
BiodegradationNot ready biodegradable0.9912
Acute Oral ToxicityIII0.5284
Carcinogenicity (Three-class)Non-required0.6377

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-5.4817LogS
Caco-2 Permeability1.0512LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4166LD50, mol/kg
Fish Toxicity0.4308pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.6146pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassNot available
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentBenzenoids
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsBenzenoid - Organic phosphite - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.

From ClassyFire