2,2'-ETHYLIDENEBIS(4,6-DI-TERT-BUTYLPHENYL)FLUOROPHOSPHONITE

General Information

Mainterm2,2'-ETHYLIDENEBIS(4,6-DI-TERT-BUTYLPHENYL)FLUOROPHOSPHONITE
CAS Reg.No.(or other ID)118337-09-0
Regnum 175.105
178.2010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID86348
IUPAC Name1,3,7,9-tetratert-butyl-11-fluoro-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
InChIInChI=1S/C30H44FO2P/c1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)32-34(31)33-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13/h14-18H,1-13H3
InChI KeyMYMKXVFDVQUQLG-UHFFFAOYSA-N
Canonical SMILESCC1C2=CC(=CC(=C2OP(OC3=C(C=C(C=C13)C(C)(C)C)C(C)(C)C)F)C(C)(C)C)C(C)(C)C
Molecular FormulaC30H44FO2P

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight486.652
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Complexity637.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 M Q 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 g A D w 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 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 Area18.5
Monoisotopic Mass486.306
Exact Mass486.306
XLogP3None
XLogP3-AA11.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count34
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+0.9841
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5812
P-glycoprotein SubstrateNon-substrate0.6021
P-glycoprotein InhibitorInhibitor0.5469
Non-inhibitor0.8695
Renal Organic Cation TransporterNon-inhibitor0.9228
Distribution
Subcellular localizationMitochondria0.7256
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7928
CYP450 2D6 SubstrateNon-substrate0.7990
CYP450 3A4 SubstrateSubstrate0.5827
CYP450 1A2 InhibitorInhibitor0.6276
CYP450 2C9 InhibitorNon-inhibitor0.6301
CYP450 2D6 InhibitorNon-inhibitor0.8563
CYP450 2C19 InhibitorNon-inhibitor0.5230
CYP450 3A4 InhibitorNon-inhibitor0.9216
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5056
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8516
Non-inhibitor0.6875
AMES ToxicityNon AMES toxic0.8154
CarcinogensNon-carcinogens0.6363
Fish ToxicityHigh FHMT0.8889
Tetrahymena Pyriformis ToxicityHigh TPT0.9878
Honey Bee ToxicityHigh HBT0.8027
BiodegradationNot ready biodegradable0.9885
Acute Oral ToxicityIII0.3506
Carcinogenicity (Three-class)Non-required0.5290

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.9274LogS
Caco-2 Permeability1.5434LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity3.3007LD50, mol/kg
Fish Toxicity0.3260pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0941pIGC50, 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 - 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