Compound ID	CDAMM02092
Common name	Melamine
IUPAC name	1,3,5-triazine-2,4,6-triamine
Molecular formula	C₃H₆N₆

Experimental data

Retention time	10.31
Adduct	[M+H]+
Actual mz	127.072
Theoretical mz	127.072
Error	0.19
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.7955

Identifiers and class information

Inchi key	JDSHMPZPIAZGSV-UHFFFAOYSA-N
Smiles	N=C1NC(=N)NC(=N)N1
Superclass	Organoheterocyclic compounds
Class	Triazines

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0041922
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:27915
Pubchem Compound ID	7955
PlantCyc ID	CPD-7398
UNPD ID	UNPD57518
Coconut ID	CNP0278449
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	7
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)	126.121
Computed dipole moment(dipole)	0.001
Total solvent accessible surface area (SASA)	293.525
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	259.556
Pie component of the SASA (PISA)	33.969
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	426.321
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0375529
Globularity descriptor (glob)	0.933278
Predicted polarizability in cubic angstroms (QPpolrz)	9.305
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.611
Predicted octanol/gas partition coefficient (QPlogPoct)	14.105
Predicted water/gas partition coefficient (QPlogPw)	14.98
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.005
Predicted aqueous solubility (QPlogS)	-0.279
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.932
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.774
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	34.24
Predicted brain/blood partition coefficient (QPlogBB)	-1.604
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	12.893
Predicted skin permeability, log Kp (QPlogKp)	-5.895
PM3 calculated ionization potential (IP(ev))	8.859
PM3 calculated electron affinity (EA(eV))	-0.552
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.956
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	29.711
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)	115.705
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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