Compound ID	CDAMM00159
Common name	5-[5-(1-benzylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-2-(1H-imidazol-1-yl)pyridine
IUPAC name	5-(1-benzylpyrrolidin-2-yl)-3-(6-imidazol-1-ylpyridin-3-yl)-1,2,4-oxadiazole
Molecular formula	C₂₁H₂₀N₆O

Experimental data

Retention time	28.33
Adduct	[M+H]+
Actual mz	373.178
Theoretical mz	373.177
Error	1.52
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.3176

Identifiers and class information

Inchi key	CJAPLNIZVVYTIM-UHFFFAOYSA-N
Smiles	C1CC(N(C1)CC2=CC=CC=C2)C3=NC(=NO3)C4=CN=C(C=C4)N5C=CN=C5
Superclass	Benzenoids
Class	Benzene and substituted derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75131345
PlantCyc ID
UNPD ID
Coconut ID	CNP0015949
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	0
Predicted central nervous system activity (CNS)	1
Molecular weight (mol_MW)	372.429
Computed dipole moment(dipole)	7.392
Total solvent accessible surface area (SASA)	698.543
Hydrophobic component of SASA (FOSA)	166.824
Hydrophilic component of SASA (FISA)	96.392
Pie component of the SASA (PISA)	435.328
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1220.88
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	7.5
Free energy of solvation of dipole (dip^2/V)	0.0447567
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.790837
Predicted polarizability in cubic angstroms (QPpolrz)	45.579
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.357
Predicted octanol/gas partition coefficient (QPlogPoct)	19.892
Predicted water/gas partition coefficient (QPlogPw)	11.963
Predicted octanol/water partition coefficient (QPlogPo/w)	2.923
Predicted aqueous solubility (QPlogS)	-3.982
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.814
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.719
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	301.106
Predicted brain/blood partition coefficient (QPlogBB)	-0.186
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	149.55
Predicted skin permeability, log Kp (QPlogKp)	-3.633
PM3 calculated ionization potential (IP(ev))	9.29
PM3 calculated electron affinity (EA(eV))	1.428
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.071
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.426
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)	70.52
Number of nitrogen and oxygen atoms (#NandO)	7
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
P35228	NOS2	Nitric oxide synthase, inducible	T02703	SEA
P41594	GRM5	Metabotropic glutamate receptor 5	T99347	SEA
P42785	PRCP	Lysosomal Pro-X carboxypeptidase	T20371	SEA
P55263	ADK	Adenosine kinase	T91661	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T02703	DI0083	Chronic kidney disease	[ICD-11: GB61]	P35228	NOS2
T02703	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P35228	NOS2
T02703	DI0375	Sepsis	[ICD-11: 1G40-1G41]	P35228	NOS2
T02703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35228	NOS2
T99347	DI0152	Fragile X chromosome	[ICD-11: LD55]	P41594	GRM5
T99347	DI0331	Parkinsonism	[ICD-11: 8A00]	P41594	GRM5
T91661	DI0134	Epilepsy/seizure	[ICD-11: 8A61-8A6Z]	P55263	ADK
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2