ALUMINUM, HYDROXYBIS[2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)-6-HYDROXY12H-DIBENZOID[D,G][1,3,2]DIOXAPHOSPHOCIN 6-OXIDATO]

General Information

MaintermALUMINUM, HYDROXYBIS[2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)-6-HYDROXY12H-DIBENZOID[D,G][1,3,2]DIOXAPHOSPHOCIN 6-OXIDATO]
CAS Reg.No.(or other ID)151841-65-5
Regnum 178.3295

From www.fda.gov

Computed Descriptors

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2D Structure
CID16686081
IUPAC Namebis[(1,3,7,9-tetratert-butyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]aluminum;hydrate
InChIInChI=1S/2C29H43O4P.Al.H2O/c2*1-26(2,3)20-14-18-13-19-15-21(27(4,5)6)17-23(29(10,11)12)25(19)33-34(30,31)32-24(18)22(16-20)28(7,8)9;;/h2*14-17H,13H2,1-12H3,(H,30,31);;1H2/q;;+2;/p-2
InChI KeyMUBYBLSNBCQXCW-UHFFFAOYSA-L
Canonical SMILESCC(C)(C)C1=CC(=C2C(=C1)CC3=CC(=CC(=C3OP(=O)(O2)O[Al]OP4(=O)OC5=C(C=C(C=C5CC6=CC(=CC(=C6O4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.O
Molecular FormulaC58H86AlO9P2
Wikipediahydroxyaluminum bis(2,2-methylene-bis(4,6-di-tert-butylphenyl)phosphate)

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1016.246
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Complexity1600.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 P A M A A B 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 S J A A B V A A A G g A A C K A A D g S A m A A y B o A A A R C A Q i B C A I 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 Area90.5
Monoisotopic Mass1015.556
Exact Mass1015.556
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count70
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9416
Human Intestinal AbsorptionHIA+0.9668
Caco-2 PermeabilityCaco2-0.5065
P-glycoprotein SubstrateSubstrate0.5330
P-glycoprotein InhibitorInhibitor0.5876
Non-inhibitor0.8402
Renal Organic Cation TransporterNon-inhibitor0.9305
Distribution
Subcellular localizationMitochondria0.6832
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7222
CYP450 2D6 SubstrateNon-substrate0.8089
CYP450 3A4 SubstrateSubstrate0.5433
CYP450 1A2 InhibitorNon-inhibitor0.5599
CYP450 2C9 InhibitorNon-inhibitor0.6668
CYP450 2D6 InhibitorNon-inhibitor0.8984
CYP450 2C19 InhibitorNon-inhibitor0.6927
CYP450 3A4 InhibitorNon-inhibitor0.7674
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8161
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8348
Non-inhibitor0.8502
AMES ToxicityNon AMES toxic0.6186
CarcinogensNon-carcinogens0.7196
Fish ToxicityHigh FHMT0.8835
Tetrahymena Pyriformis ToxicityHigh TPT0.9619
Honey Bee ToxicityHigh HBT0.8571
BiodegradationNot ready biodegradable0.9842
Acute Oral ToxicityIII0.4830
Carcinogenicity (Three-class)Non-required0.5526

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.7914LogS
Caco-2 Permeability0.5678LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3396LD50, mol/kg
Fish Toxicity0.0820pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2899pIGC50, 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 phosphoric acid derivative - Oxacycle - Organic metal salt - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - 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