Compound ID	CDAMM00002
Common name	Piperidine
IUPAC name	piperidine
Molecular formula	C₅H₁₁N

Experimental data

Retention time	10.62
Adduct	[M+H]+
Actual mz	86.0963
Theoretical mz	86.0964
Error	1.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.4581

Identifiers and class information

Inchi key	NQRYJNQNLNOLGT-UHFFFAOYSA-N
Smiles	C1CCNCC1
Superclass	Organoheterocyclic compounds
Class	Piperidines

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

Piper longum L.

External sources

HMDB ID	HMDB0034301
KNApSAcK ID
FooDB ID	FDB012644
DrugBank ID
ChEBI ID	CHEBI:18049
Pubchem Compound ID	8082
PlantCyc ID	PIPERIDINE
UNPD ID	UNPD17844
Coconut ID	CNP0153358
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	85.149
Computed dipole moment(dipole)	1.353
Total solvent accessible surface area (SASA)	285.5
Hydrophobic component of SASA (FOSA)	255.984
Hydrophilic component of SASA (FISA)	29.516
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	420.478
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.0043537
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0052539
Globularity descriptor (glob)	0.950725
Predicted polarizability in cubic angstroms (QPpolrz)	10.674
Predicted hexadecane/gas partition coefficient (QPlogPC16)	2.761
Predicted octanol/gas partition coefficient (QPlogPoct)	4.685
Predicted water/gas partition coefficient (QPlogPw)	3.549
Predicted octanol/water partition coefficient (QPlogPo/w)	0.837
Predicted aqueous solubility (QPlogS)	0.989
Conformation-independent predicted aqueous solubility (CIQPlogS)	0.601
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.055
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1296.88
Predicted brain/blood partition coefficient (QPlogBB)	0.744
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	724.873
Predicted skin permeability, log Kp (QPlogKp)	-4.126
PM3 calculated ionization potential (IP(ev))	9.305
PM3 calculated electron affinity (EA(eV))	-2.761
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.52
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.563
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)	15.99
Number of nitrogen and oxygen atoms (#NandO)	1
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names