Phenol, 2-(1,1-dimethylethyl-6-methyl-4-(3-((2,4,8,10-tetrakis(1,1-dimethylethyldibenzo(d,f(1,3,2dio xaphosphepin-6-ylox

General Information

MaintermPhenol, 2-(1,1-dimethylethyl-6-methyl-4-(3-((2,4,8,10-tetrakis(1,1-dimethylethyldibenzo(d,f(1,3,2dio xaphosphepin-6-ylox
CAS Reg.No.(or other ID)203255-81-6
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID6850823
IUPAC Name2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol
InChIInChI=1S/C42H61O4P/c1-26-20-27(21-32(35(26)43)40(8,9)10)18-17-19-44-47-45-36-30(22-28(38(2,3)4)24-33(36)41(11,12)13)31-23-29(39(5,6)7)25-34(37(31)46-47)42(14,15)16/h20-25,43H,17-19H2,1-16H3
InChI KeyMSXXDBCLAKQJQT-UHFFFAOYSA-N
Canonical SMILESCC1=C(C(=CC(=C1)CCCOP2OC3=C(C=C(C=C3C4=CC(=CC(=C4O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)O
Molecular FormulaC42H61O4P
Wikipedia2,4,8,10-tetra-tert-butyl-6-(3-(3-methyl-4-hydroxy-5-tert-butylphenyl)propoxy)dibenzo(D,f)(1,3,2)dioxaphosphepin

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight660.92
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Complexity950.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 O 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 B I A A A A A B / A A A G g A A C C A A D g S g m A I y B s A A A x C I Q q B S A I A C A A A k I A A A i A E E C M g I J j K C F R K A c Q A k w B E I m Y f L y P C 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 Area55.7
Monoisotopic Mass660.431
Exact Mass660.431
XLogP3None
XLogP3-AA14.1
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count47
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+0.9344
Human Intestinal AbsorptionHIA+0.9077
Caco-2 PermeabilityCaco2+0.5630
P-glycoprotein SubstrateSubstrate0.5650
P-glycoprotein InhibitorInhibitor0.7232
Non-inhibitor0.6439
Renal Organic Cation TransporterNon-inhibitor0.8286
Distribution
Subcellular localizationMitochondria0.7744
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7172
CYP450 2D6 SubstrateNon-substrate0.7730
CYP450 3A4 SubstrateSubstrate0.7378
CYP450 1A2 InhibitorNon-inhibitor0.6106
CYP450 2C9 InhibitorNon-inhibitor0.6262
CYP450 2D6 InhibitorNon-inhibitor0.8749
CYP450 2C19 InhibitorNon-inhibitor0.5761
CYP450 3A4 InhibitorNon-inhibitor0.7423
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6816
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7082
Non-inhibitor0.5856
AMES ToxicityNon AMES toxic0.7167
CarcinogensNon-carcinogens0.8196
Fish ToxicityHigh FHMT0.6272
Tetrahymena Pyriformis ToxicityHigh TPT0.9917
Honey Bee ToxicityHigh HBT0.8513
BiodegradationNot ready biodegradable0.9926
Acute Oral ToxicityIII0.4522
Carcinogenicity (Three-class)Non-required0.5842

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.7875LogS
Caco-2 Permeability0.7819LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2502LD50, mol/kg
Fish Toxicity0.3951pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0415pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylpropanes
Intermediate Tree NodesNot available
Direct ParentPhenylpropanes
Alternative Parents
Molecular FrameworkAromatic heteropolycyclic compounds
SubstituentsPhenylpropane - O-cresol - Toluene - Phenol - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

From ClassyFire