Compound ID	CDAMM00006
Common name	Uracil
IUPAC name	1H-pyrimidine-2,4-dione
Molecular formula	C₄H₄N₂O₂

Experimental data

Retention time	9.59
Adduct	[M+H]+
Actual mz	113.034
Theoretical mz	113.035
Error	6.63
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7636

Identifiers and class information

Inchi key	ISAKRJDGNUQOIC-UHFFFAOYSA-N
Smiles	C1=CNC(=O)NC1=O
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

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

Tinospora sinensis (Lour.) Merr.

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0000300
KNApSAcK ID	C00001513
FooDB ID	FDB006426
DrugBank ID	DB03419
ChEBI ID	CHEBI:17568
Pubchem Compound ID	1174
PlantCyc ID	URACIL
UNPD ID	UNPD158468
Coconut ID	CNP0289236
LipidMAPS ID
NANPDB ID	NANPDB_2986

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	-2
Molecular weight (mol_MW)	112.088
Computed dipole moment(dipole)	5.33
Total solvent accessible surface area (SASA)	300.379
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	211.688
Pie component of the SASA (PISA)	88.691
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	420.439
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0675574
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0164783
Globularity descriptor (glob)	0.903575
Predicted polarizability in cubic angstroms (QPpolrz)	11.519
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.329
Predicted octanol/gas partition coefficient (QPlogPoct)	9.355
Predicted water/gas partition coefficient (QPlogPw)	8.862
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.066
Predicted aqueous solubility (QPlogS)	-1.451
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.861
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.515
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	97.378
Predicted brain/blood partition coefficient (QPlogBB)	-1.165
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	39.902
Predicted skin permeability, log Kp (QPlogKp)	-5.108
PM3 calculated ionization potential (IP(ev))	9.772
PM3 calculated electron affinity (EA(eV))	0.533
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-0.753
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	56.293
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)	87.086
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
Q16831	UPP1	Uridine phosphorylase 1 (by homology)	T97388	SEA
Q12882	DPYD	Dihydropyrimidine dehydrogenase	T75890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T97388	DI0292	Nasopharyngitis	[ICD-11: CA00]	Q16831	UPP1
T75890	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q12882	DPYD