Compound ID	CDAMM00116
Common name	2-{1-[(1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}-5-(1-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole
IUPAC name	2-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole
Molecular formula	C₁₄H₁₇N₇O

Experimental data

Retention time	29.98
Adduct	[M+H]+
Actual mz	300.157
Theoretical mz	300.157
Error	1.89
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2563

Identifiers and class information

Inchi key	BBYLXKMGIXPECX-UHFFFAOYSA-N
Smiles	CN1C=NC=C1C2=NN=C(O2)C3CCN(C3)CC4=NC=CN4
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds

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	75615636
PlantCyc ID
UNPD ID
Coconut ID	CNP0125012
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)	299.335
Computed dipole moment(dipole)	5.183
Total solvent accessible surface area (SASA)	588.121
Hydrophobic component of SASA (FOSA)	255.877
Hydrophilic component of SASA (FISA)	106.434
Pie component of the SASA (PISA)	225.811
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	994.264
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.5
Free energy of solvation of dipole (dip^2/V)	0.0270216
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0127525
Globularity descriptor (glob)	0.819155
Predicted polarizability in cubic angstroms (QPpolrz)	34.509
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.942
Predicted octanol/gas partition coefficient (QPlogPoct)	16.996
Predicted water/gas partition coefficient (QPlogPw)	11.805
Predicted octanol/water partition coefficient (QPlogPo/w)	1.396
Predicted aqueous solubility (QPlogS)	-2.763
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.251
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.261
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	241.818
Predicted brain/blood partition coefficient (QPlogBB)	-0.216
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	117.992
Predicted skin permeability, log Kp (QPlogKp)	-4.556
PM3 calculated ionization potential (IP(ev))	9.072
PM3 calculated electron affinity (EA(eV))	0.506
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.218
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	77.778
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)	83.479
Number of nitrogen and oxygen atoms (#NandO)	8
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