N,N'-1,3-PROPANEDIYLBIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMAMIDE)

General Information

MaintermN,N'-1,3-PROPANEDIYLBIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMAMIDE)
CAS Reg.No.(or other ID)69851-61-2
Regnum 178.2010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID112321
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]propanamide
InChIInChI=1S/C37H58N2O4/c1-34(2,3)26-20-24(21-27(32(26)42)35(4,5)6)14-16-30(40)38-18-13-19-39-31(41)17-15-25-22-28(36(7,8)9)33(43)29(23-25)37(10,11)12/h20-23,42-43H,13-19H2,1-12H3,(H,38,40)(H,39,41)
InChI KeyKJEKRODBOPOEGG-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)NCCCNC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular FormulaC37H58N2O4
WikipediaN,N'-1,3-propanediylbis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide)

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight594.881
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Complexity768.0
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 Q C A A A D g T B m A Q y B o L A A g C I A i F S E A A C A A A g I A A A i I E M C I g I J j K C 0 R K E c A A k 1 h G 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 Mass594.44
Exact Mass594.44
XLogP3None
XLogP3-AA9.0
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count43
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-0.7955
Human Intestinal AbsorptionHIA+0.9372
Caco-2 PermeabilityCaco2-0.6406
P-glycoprotein SubstrateSubstrate0.7398
P-glycoprotein InhibitorNon-inhibitor0.6549
Non-inhibitor0.5075
Renal Organic Cation TransporterNon-inhibitor0.8189
Distribution
Subcellular localizationMitochondria0.8958
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7415
CYP450 2D6 SubstrateNon-substrate0.7260
CYP450 3A4 SubstrateSubstrate0.6550
CYP450 1A2 InhibitorNon-inhibitor0.8263
CYP450 2C9 InhibitorNon-inhibitor0.7234
CYP450 2D6 InhibitorNon-inhibitor0.7968
CYP450 2C19 InhibitorNon-inhibitor0.7097
CYP450 3A4 InhibitorInhibitor0.5299
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8058
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9775
Non-inhibitor0.5399
AMES ToxicityNon AMES toxic0.8038
CarcinogensNon-carcinogens0.8153
Fish ToxicityHigh FHMT0.8324
Tetrahymena Pyriformis ToxicityHigh TPT0.9824
Honey Bee ToxicityLow HBT0.7474
BiodegradationNot ready biodegradable0.9824
Acute Oral ToxicityIII0.6808
Carcinogenicity (Three-class)Non-required0.6814

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.6163LogS
Caco-2 Permeability0.7243LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.2055LD50, mol/kg
Fish Toxicity1.3155pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3207pIGC50, 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 - Fatty amide - Fatty acyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - 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