Compound ID	CDAMM00772
Common name	Allantoin
IUPAC name	(2,5-dioxoimidazolidin-4-yl)urea
Molecular formula	C₄H₆N₄O₃

Experimental data

Retention time	0.35
Adduct	[M+Na]+
Actual mz	181.032
Theoretical mz	181.033
Error	6.18
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3717

Identifiers and class information

Inchi key	POJWUDADGALRAB-UHFFFAOYNA-N
Smiles	O=C(N)NC1NC(=O)NC1=O
Superclass	Organoheterocyclic compounds
Class	Azoles

Plant source

Cinnamomum verum J. Presl

Clitoria ternatea L.

External sources

HMDB ID	HMDB0000462
KNApSAcK ID	C00007468
FooDB ID	FDB001613
DrugBank ID
ChEBI ID	CHEBI:15676
Pubchem Compound ID	204
PlantCyc ID	S-ALLANTOIN
UNPD ID	UNPD147987
Coconut ID	CNP0273828
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)	1
Number of rotatable bonds (#rotor)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	158.116
Computed dipole moment(dipole)	9.24
Total solvent accessible surface area (SASA)	298.539
Hydrophobic component of SASA (FOSA)	27.185
Hydrophilic component of SASA (FISA)	271.353
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	458.379
Number of hydrogen bond donors (donorHB)	3.25
Number of hydrogen bond acceptors (accptHB)	3.75
Free energy of solvation of dipole (dip^2/V)	0.186276
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.022645
Globularity descriptor (glob)	0.963047
Predicted polarizability in cubic angstroms (QPpolrz)	11.548
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.555
Predicted octanol/gas partition coefficient (QPlogPoct)	13.155
Predicted water/gas partition coefficient (QPlogPw)	12.688
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.014
Predicted aqueous solubility (QPlogS)	0.265
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.665
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.756
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.456
Predicted brain/blood partition coefficient (QPlogBB)	-1.447
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	9.76
Predicted skin permeability, log Kp (QPlogKp)	-6.425
PM3 calculated ionization potential (IP(ev))	10.26
PM3 calculated electron affinity (EA(eV))	0.217
Number of likely metabolic reactions (#metab)	2
Prediction of binding to human serum albumin (QPlogKhsa)	-1.037
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.432
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	29.343
Van der Waals surface area (PSA)	149.75
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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