Methylisopelletierine



Compound IDCDAMM00370
Common nameMethylisopelletierine
IUPAC name1-(1-methylpiperidin-2-yl)propan-2-one
Molecular formulaC9H17NO

Experimental data

Retention time55.966
Adduct[M+H]+
Actual mz156.139
Theoretical mz156.138
Error4.54
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.68

Identifiers and class information

Inchi keyTYHJMEIBGDDCPA-UHFFFAOYNA-N
SmilesO=C(C)CC1N(C)CCCC1
SuperclassOrganoheterocyclic compounds
ClassPiperidines

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)1
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)2
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)1
Molecular weight (mol_MW)155.239
Computed dipole moment(dipole)4.296
Total solvent accessible surface area (SASA)402.016
Hydrophobic component of SASA (FOSA)350.845
Hydrophilic component of SASA (FISA)51.171
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)653.639
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0282402
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.906039
Predicted polarizability in cubic angstroms (QPpolrz)18.72
Predicted hexadecane/gas partition coefficient (QPlogPC16)4.749
Predicted octanol/gas partition coefficient (QPlogPoct)7.69
Predicted water/gas partition coefficient (QPlogPw)4.533
Predicted octanol/water partition coefficient (QPlogPo/w)0.73
Predicted aqueous solubility (QPlogS)-0.196
Conformation-independent predicted aqueous solubility (CIQPlogS)0.498
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.779
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)808.253
Predicted brain/blood partition coefficient (QPlogBB)0.426
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)434.81
Predicted skin permeability, log Kp (QPlogKp)-4.333
PM3 calculated ionization potential (IP(ev))9.34
PM3 calculated electron affinity (EA(eV))-0.689
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.639
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)83.261
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)33.09
Number of nitrogen and oxygen atoms (#NandO)2
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/beta2T70967SwissTargetPrediction and SEA
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SEA
Q6QHF9PAOXPolyamine oxidaseT88699SEA
P38571LIPALysosomal acid lipase/cholesteryl ester hydrolaseT24373SEA
P30926CHRNB4Neuronal acetylcholine receptor; alpha2/beta4T73724SEA
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
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T24373DI0132Enzyme deficiency[ICD-11: 5C51-5C57]P38571LIPA
T73724DI0301Nicotine use disorder[ICD-11: 6C4A]P30926CHRNB4
T82543DI0301Nicotine use disorder[ICD-11: 6C4A]P17787CHRNB2

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