1H-Azepine-1-carboxamide,N,N',N"-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H- triyltris[methylene(3,5,5-trimethyl-3,1-c

General Information

Mainterm1H-Azepine-1-carboxamide,N,N',N"-[(2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H- triyltris[methylene(3,5,5-trimethyl-3,1-c
CAS Reg.No.(or other ID)68975-83-7
Regnum

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID112130
IUPAC Name2-oxo-N-[3,3,5-trimethyl-5-[[2,4,6-trioxo-3,5-bis[[1,3,3-trimethyl-5-[(2-oxoazepane-1-carbonyl)amino]cyclohexyl]methyl]-1,3,5-triazinan-1-yl]methyl]cyclohexyl]azepane-1-carboxamide
InChIInChI=1S/C54H87N9O9/c1-49(2)25-37(55-43(67)58-22-16-10-13-19-40(58)64)28-52(7,31-49)34-61-46(70)62(35-53(8)29-38(26-50(3,4)32-53)56-44(68)59-23-17-11-14-20-41(59)65)48(72)63(47(61)71)36-54(9)30-39(27-51(5,6)33-54)57-45(69)60-24-18-12-15-21-42(60)66/h37-39H,10-36H2,1-9H3,(H,55,67)(H,56,68)(H,57,69)
InChI KeyXAUGVXXNNOTSRJ-UHFFFAOYSA-N
Canonical SMILESCC1(CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)NC(=O)N4CCCCCC4=O)C)CC5(CC(CC(C5)(C)C)NC(=O)N6CCCCCC6=O)C)NC(=O)N7CCCCCC7=O)C
Molecular FormulaC54H87N9O9
WikipediaN,N',N''-((2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)- triyl)tris(methylene(3,5,5-trimethylcyclohexane-3,1- diyl)))tris(hexahydro-2-oxo-1H-azepine-1-carboxamide)

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1006.344
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Complexity1890.0
CACTVS Substructure Key Fingerprint A A A D c f B / / 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 8 Y M E A B Y s A A A A A A A A A H g A Q A A A A D i j B g A Q D A A P A A A A I A A E Q E A A A A A A A A A A A A I E I A A C A A B I A g A A E A A A I F y K A A A E Y i E A P A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A = =
Topological Polar Surface Area209.0
Monoisotopic Mass1005.663
Exact Mass1005.663
XLogP3None
XLogP3-AA7.3
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count72
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
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-0.6025
Human Intestinal AbsorptionHIA+0.7841
Caco-2 PermeabilityCaco2-0.6189
P-glycoprotein SubstrateSubstrate0.7647
P-glycoprotein InhibitorInhibitor0.6923
Non-inhibitor0.7742
Renal Organic Cation TransporterNon-inhibitor0.7580
Distribution
Subcellular localizationMitochondria0.4826
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7317
CYP450 2D6 SubstrateNon-substrate0.7841
CYP450 3A4 SubstrateSubstrate0.7083
CYP450 1A2 InhibitorNon-inhibitor0.8924
CYP450 2C9 InhibitorNon-inhibitor0.5942
CYP450 2D6 InhibitorNon-inhibitor0.8930
CYP450 2C19 InhibitorNon-inhibitor0.7389
CYP450 3A4 InhibitorNon-inhibitor0.6826
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8635
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9231
Inhibitor0.6320
AMES ToxicityNon AMES toxic0.7617
CarcinogensNon-carcinogens0.8310
Fish ToxicityHigh FHMT0.9305
Tetrahymena Pyriformis ToxicityHigh TPT0.9672
Honey Bee ToxicityLow HBT0.8531
BiodegradationNot ready biodegradable0.9823
Acute Oral ToxicityIII0.6378
Carcinogenicity (Three-class)Non-required0.6079

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.7985LogS
Caco-2 Permeability0.8380LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5872LD50, mol/kg
Fish Toxicity1.6034pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5235pIGC50, ug/L

From admetSAR