Compound ID	CDAMM00085
Common name	2-[4-(2,3-dihydropyrazin-2-yl)phenyl]-2,3-dihydropyrazine
IUPAC name	2-[4-(2,3-dihydropyrazin-2-yl)phenyl]-2,3-dihydropyrazine
Molecular formula	C₁₄H₁₄N₄

Experimental data

Retention time	57.34
Adduct	[M+H]+
Actual mz	239.13
Theoretical mz	239.129
Error	3.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.8492

Identifiers and class information

Inchi key	NSNHRZYMHZIUON-UHFFFAOYSA-N
Smiles	C1C(N=CC=N1)C2=CC=C(C=C2)C3CN=CC=N3
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	2749288
PlantCyc ID
UNPD ID
Coconut ID	CNP0070284
LipidMAPS ID
NANPDB ID

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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	238.291
Computed dipole moment(dipole)	1.127
Total solvent accessible surface area (SASA)	498.146
Hydrophobic component of SASA (FOSA)	117.589
Hydrophilic component of SASA (FISA)	91.897
Pie component of the SASA (PISA)	288.66
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	838.223
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	6
Free energy of solvation of dipole (dip^2/V)	0.0015161
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.863074
Predicted polarizability in cubic angstroms (QPpolrz)	30.148
Predicted hexadecane/gas partition coefficient (QPlogPC16)	8.651
Predicted octanol/gas partition coefficient (QPlogPoct)	13.063
Predicted water/gas partition coefficient (QPlogPw)	9.416
Predicted octanol/water partition coefficient (QPlogPo/w)	1.544
Predicted aqueous solubility (QPlogS)	-2.515
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.17
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.124
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1331.8
Predicted brain/blood partition coefficient (QPlogBB)	-0.259
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	674.302
Predicted skin permeability, log Kp (QPlogKp)	-2.196
PM3 calculated ionization potential (IP(ev))	9.556
PM3 calculated electron affinity (EA(eV))	0.326
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.554
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	91.906
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)	49.678
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

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