Pipermethystine



Compound IDCDAMM00712
Common namePipermethystine
IUPAC name[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
Molecular formulaC16H17NO4

Experimental data

Retention time7.4
Adduct[2M+Na]+
Actual mz597.218
Theoretical mz597.221
Error6.23
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.298

Identifiers and class information

Inchi keyJLNNQCUATONMIT-UHFFFAOYNA-N
SmilesO=C(OC1C=CC(=O)N(C(=O)CCC=2C=CC=CC2)C1)C
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)0
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)4
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)287.315
Computed dipole moment(dipole)4.762
Total solvent accessible surface area (SASA)571.388
Hydrophobic component of SASA (FOSA)210.493
Hydrophilic component of SASA (FISA)113.794
Pie component of the SASA (PISA)247.102
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)979.973
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)5
Free energy of solvation of dipole (dip^2/V)0.0231354
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.835044
Predicted polarizability in cubic angstroms (QPpolrz)32.856
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.81
Predicted octanol/gas partition coefficient (QPlogPoct)13.617
Predicted water/gas partition coefficient (QPlogPw)7.592
Predicted octanol/water partition coefficient (QPlogPo/w)2.755
Predicted aqueous solubility (QPlogS)-3.776
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.445
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.38
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)825.648
Predicted brain/blood partition coefficient (QPlogBB)-0.766
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)402.175
Predicted skin permeability, log Kp (QPlogKp)-2.362
PM3 calculated ionization potential (IP(ev))9.565
PM3 calculated electron affinity (EA(eV))0.758
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.044
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)95.283
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)88.709
Number of nitrogen and oxygen atoms (#NandO)5
Number of violations of Lipinski’s rule of five (RuleOfFive)0
Number of violations of Jorgensen’s rule of three (RuleOfThree)0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P43681CHRNA4Neuronal acetylcholine receptor; alpha4/beta2T70967SEA
Q96RJ0TAAR1Trace amine-associated receptor 1 (by homology)T99524SEA
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SEA
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
O14842FFAR1Free fatty acid receptor 1T25608SEA
P08183ABCB1P-glycoprotein 1T25258SEA
P62942FKBP1AFK506-binding protein 1AT76059SEA
P48147PREPProlyl endopeptidaseT86161SEA
Q99685MGLLMonoglyceride lipaseT18664SEA
P41229KDM5CLysine-specific demethylase 5CT85540SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
P42574CASP3Caspase-3T57943SEA
P09601HMOX1Heme oxygenase 1 (by homology)T25703SEA
Q9Y271CYSLTR1Cysteinyl leukotriene receptor 1T71192SEA
P30926CHRNB4Neuronal acetylcholine receptor; alpha2/beta4T73724SEA
O43895XPNPEP2Xaa-Pro aminopeptidase 2T68320SEA
Q9NS75CYSLTR2Cysteinyl leukotriene receptor 2T74238SEA
P17787CHRNB2Nicotinic acetylcholine receptor alpha2/beta2T82543SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70967DI0029Aneurysm/dissection[ICD-11: BD50]P43681CHRNA4
T70967DI0191Hypertensive crisis[ICD-11: BA03]P43681CHRNA4
T70967DI0196Hypotension[ICD-11: BA20-BA21]P43681CHRNA4
T99524DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q96RJ0TAAR1
T99524DI0149Focal/segmental autonomic disorder[ICD-11: 8D8A]Q96RJ0TAAR1
T99524DI0290Narcolepsy[ICD-11: 7A20]Q96RJ0TAAR1
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T25608DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O14842FFAR1
T25258DI0238Lung cancer[ICD-11: 2C25]P08183ABCB1
T76059DI0331Parkinsonism[ICD-11: 8A00]P62942FKBP1A
T76059DI0349Pruritus[ICD-11: EC90]P62942FKBP1A
T76059DI0413Transplant rejection[ICD-11: NE84]P62942FKBP1A
T86161DI0092Coeliac disease[ICD-11: DA95]P48147PREP
T86161DI0210Influenza[ICD-11: 1E30-1E32]P48147PREP
T86161DI0238Lung cancer[ICD-11: 2C25]P48147PREP
T86161DI0265Mild neurocognitive disorder[ICD-11: 6D71]P48147PREP
T18664DI0163General pain disorder[ICD-11: 8E43]Q99685MGLL
T18664DI0409Tic disorder[ICD-11: 8A05]Q99685MGLL
T57943DI0060Brain cancer[ICD-11: 2A00]P42574CASP3
T25703DI0294Neonatal hyperbilirubinaemia[ICD-11: KA87]P09601HMOX1
T71192DI0037Asthma[ICD-11: CA23]Q9Y271CYSLTR1
T73724DI0301Nicotine use disorder[ICD-11: 6C4A]P30926CHRNB4
T74238DI0037Asthma[ICD-11: CA23]Q9NS75CYSLTR2
T82543DI0301Nicotine use disorder[ICD-11: 6C4A]P17787CHRNB2

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