1,2-BIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMOYL)HYDRAZINE

General Information

Mainterm1,2-BIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMOYL)HYDRAZINE
CAS Reg.No.(or other ID)32687-78-8
Regnum 175.105
177.2010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID61916
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]propanehydrazide
InChIInChI=1S/C34H52N2O4/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)13-15-27(37)35-36-28(38)16-14-22-19-25(33(7,8)9)30(40)26(20-22)34(10,11)12/h17-20,39-40H,13-16H2,1-12H3,(H,35,37)(H,36,38)
InChI KeyHCILJBJJZALOAL-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular FormulaC34H52N2O4
Wikipedia1,2-bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamoyl)hydrazine

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight552.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Complexity724.0
CACTVS Substructure Key Fingerprint A A A D c f B / O A A 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 A A A A B Q A A A H g A Y C A A A D g S B m A A y B o B i A g C I A i F S E A A C A A A g I A I S q A E E C I g I J j K C k R K A c A A k 0 B E I m A e Y y O 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 Area98.7
Monoisotopic Mass552.393
Exact Mass552.393
XLogP3None
XLogP3-AA8.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count40
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+0.6184
Human Intestinal AbsorptionHIA+0.9515
Caco-2 PermeabilityCaco2-0.6323
P-glycoprotein SubstrateSubstrate0.5914
P-glycoprotein InhibitorNon-inhibitor0.7992
Non-inhibitor0.9013
Renal Organic Cation TransporterNon-inhibitor0.9059
Distribution
Subcellular localizationMitochondria0.9455
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7155
CYP450 2D6 SubstrateNon-substrate0.7992
CYP450 3A4 SubstrateSubstrate0.6696
CYP450 1A2 InhibitorNon-inhibitor0.8926
CYP450 2C9 InhibitorNon-inhibitor0.7733
CYP450 2D6 InhibitorNon-inhibitor0.9144
CYP450 2C19 InhibitorNon-inhibitor0.7069
CYP450 3A4 InhibitorNon-inhibitor0.6959
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8231
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9758
Non-inhibitor0.8720
AMES ToxicityNon AMES toxic0.6461
CarcinogensNon-carcinogens0.7020
Fish ToxicityHigh FHMT0.9138
Tetrahymena Pyriformis ToxicityHigh TPT0.9781
Honey Bee ToxicityLow HBT0.7921
BiodegradationNot ready biodegradable0.9965
Acute Oral ToxicityIII0.6869
Carcinogenicity (Three-class)Non-required0.5534

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.4808LogS
Caco-2 Permeability0.5080LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3301LD50, mol/kg
Fish Toxicity0.7755pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4313pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylpropanes
Intermediate Tree NodesNot available
Direct ParentPhenylpropanes
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsPhenylpropane - Phenol - Diacylhydrazine - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

From ClassyFire