Compound ID	CDAMM00008
Common name	Creatinine
IUPAC name	2-amino-3-methyl-4H-imidazol-5-one
Molecular formula	C₄H₇N₃O

Experimental data

Retention time	6.11
Adduct	[M+H]+
Actual mz	114.067
Theoretical mz	114.066
Error	4.55
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9164

Identifiers and class information

Inchi key	DDRJAANPRJIHGJ-UHFFFAOYSA-N
Smiles	CN1CC(=O)N=C1N
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives

Plant source

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

Tinospora sinensis (Lour.) Merr.

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0000562
KNApSAcK ID
FooDB ID	FDB021814
DrugBank ID
ChEBI ID	CHEBI:16737
Pubchem Compound ID	588
PlantCyc ID	CREATININE
UNPD ID	UNPD189249
Coconut ID	CNP0309599
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	113.119
Computed dipole moment(dipole)	8.581
Total solvent accessible surface area (SASA)	294.428
Hydrophobic component of SASA (FOSA)	131.032
Hydrophilic component of SASA (FISA)	153.984
Pie component of the SASA (PISA)	9.413
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	433.478
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.169884
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0216147
Globularity descriptor (glob)	0.9408
Predicted polarizability in cubic angstroms (QPpolrz)	10.642
Predicted hexadecane/gas partition coefficient (QPlogPC16)	3.959
Predicted octanol/gas partition coefficient (QPlogPoct)	10.6
Predicted water/gas partition coefficient (QPlogPw)	8.68
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.132
Predicted aqueous solubility (QPlogS)	-0.585
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.591
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.535
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	343.299
Predicted brain/blood partition coefficient (QPlogBB)	-0.657
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	155.764
Predicted skin permeability, log Kp (QPlogKp)	-4.228
PM3 calculated ionization potential (IP(ev))	9.62
PM3 calculated electron affinity (EA(eV))	0.192
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.802
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	65.701
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)	74.246
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)	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