BIPHENYL-2,4-DI-TERT-BUTYL-5-METHYLPHENOL-PHOSPHORUS TRICHLORIDE EACTION PRODUCTS

General Information

MaintermBIPHENYL-2,4-DI-TERT-BUTYL-5-METHYLPHENOL-PHOSPHORUS TRICHLORIDE EACTION PRODUCTS
CAS Reg.No.(or other ID)178358-58-2
Regnum 178.2010

From www.fda.gov

Computed Descriptors

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2D Structure
CID22672285
IUPAC Name[2-bis(2,4-ditert-butyl-5-methylphenoxy)phosphanyl-3-phenylphenyl]-bis(2,4-ditert-butyl-5-methylphenoxy)phosphane
InChIInChI=1S/C72H100O4P2/c1-45-37-59(55(69(17,18)19)41-51(45)65(5,6)7)73-77(74-60-38-46(2)52(66(8,9)10)42-56(60)70(20,21)22)63-36-32-35-50(49-33-30-29-31-34-49)64(63)78(75-61-39-47(3)53(67(11,12)13)43-57(61)71(23,24)25)76-62-40-48(4)54(68(14,15)16)44-58(62)72(26,27)28/h29-44H,1-28H3
InChI KeyXMKVUPOWKZQBDQ-UHFFFAOYSA-N
Canonical SMILESCC1=CC(=C(C=C1C(C)(C)C)C(C)(C)C)OP(C2=CC=CC(=C2P(OC3=C(C=C(C(=C3)C)C(C)(C)C)C(C)(C)C)OC4=C(C=C(C(=C4)C)C(C)(C)C)C(C)(C)C)C5=CC=CC=C5)OC6=C(C=C(C(=C6)C)C(C)(C)C)C(C)(C)C
Molecular FormulaC72H100O4P2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1091.536
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count19
Complexity1740.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 O A M 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 D A A A A A A A B V A A A G g g 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 4 A A D A A A Y A A D A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area36.9
Monoisotopic Mass1090.71
Exact Mass1090.71
XLogP3None
XLogP3-AA25.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count78
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
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+0.9085
Human Intestinal AbsorptionHIA+0.9968
Caco-2 PermeabilityCaco2+0.6861
P-glycoprotein SubstrateNon-substrate0.6294
P-glycoprotein InhibitorInhibitor0.6310
Non-inhibitor0.8945
Renal Organic Cation TransporterNon-inhibitor0.9071
Distribution
Subcellular localizationMitochondria0.9120
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7009
CYP450 2D6 SubstrateNon-substrate0.7703
CYP450 3A4 SubstrateSubstrate0.6489
CYP450 1A2 InhibitorInhibitor0.7164
CYP450 2C9 InhibitorInhibitor0.6212
CYP450 2D6 InhibitorNon-inhibitor0.9487
CYP450 2C19 InhibitorInhibitor0.7866
CYP450 3A4 InhibitorInhibitor0.6843
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7321
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9565
Non-inhibitor0.7917
AMES ToxicityNon AMES toxic0.9530
CarcinogensNon-carcinogens0.5575
Fish ToxicityHigh FHMT0.9755
Tetrahymena Pyriformis ToxicityHigh TPT0.8730
Honey Bee ToxicityHigh HBT0.8492
BiodegradationNot ready biodegradable0.9859
Acute Oral ToxicityIV0.6638
Carcinogenicity (Three-class)Non-required0.4849

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-5.6538LogS
Caco-2 Permeability1.0275LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9840LD50, mol/kg
Fish Toxicity-0.4321pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3071pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassBiphenyls and derivatives
Intermediate Tree NodesNot available
Direct ParentBiphenyls and derivatives
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsBiphenyl - Phenylpropane - Phenoxy compound - Toluene - Organic oxygen compound - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

From ClassyFire