Compound ID	CDAMM00061
Common name	N3-(1,3,5-trimethyl-4-pyrazolyl)-1H-1,2,4-triazole-3,5-diamine
IUPAC name	3-N-(1,3,5-trimethylpyrazol-4-yl)-1H-1,2,4-triazole-3,5-diamine
Molecular formula	C₈H₁₃N₇

Experimental data

Retention time	19.76
Adduct	[M+H]+
Actual mz	208.13
Theoretical mz	208.13
Error	2.93
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.2934

Identifiers and class information

Inchi key	KDFFEMMTXVXXOB-UHFFFAOYSA-N
Smiles	CC1=C(C(=NN1C)C)NC2=NNC(=N2)N
Superclass	Organoheterocyclic compounds
Class	Azoles

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	CHEBI:125255
Pubchem Compound ID	610065
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	207.238
Computed dipole moment(dipole)	6.752
Total solvent accessible surface area (SASA)	440.812
Hydrophobic component of SASA (FOSA)	233.842
Hydrophilic component of SASA (FISA)	175.035
Pie component of the SASA (PISA)	31.934
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	711.507
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.0640839
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0204169
Globularity descriptor (glob)	0.874375
Predicted polarizability in cubic angstroms (QPpolrz)	20.699
Predicted hexadecane/gas partition coefficient (QPlogPC16)	7.106
Predicted octanol/gas partition coefficient (QPlogPoct)	15.526
Predicted water/gas partition coefficient (QPlogPw)	11.817
Predicted octanol/water partition coefficient (QPlogPo/w)	0.278
Predicted aqueous solubility (QPlogS)	-2.16
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.227
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.717
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	216.791
Predicted brain/blood partition coefficient (QPlogBB)	-1.144
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	94.774
Predicted skin permeability, log Kp (QPlogKp)	-4.345
PM3 calculated ionization potential (IP(ev))	7.616
PM3 calculated electron affinity (EA(eV))	-0.719
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.501
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	70.381
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)	95.912
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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names