Compound ID	CDAMM01958
Common name	Thymine
IUPAC name	5-methyl-1H-pyrimidine-2,4-dione
Molecular formula	C₅H₆N₂O₂

Experimental data

Retention time	0.67
Adduct	[M+H]+
Actual mz	127.049
Theoretical mz	127.05
Error	9.26
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.7281

Identifiers and class information

Inchi key	RWQNBRDOKXIBIV-UHFFFAOYSA-N
Smiles	O=C1NC=C(C(=O)N1)C
Superclass	Organoheterocyclic compounds
Class	Diazines

Plant source

Curcuma oligantha Trimen

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0000262
KNApSAcK ID	C00001511
FooDB ID	FDB021922
DrugBank ID	DB03462
ChEBI ID	CHEBI:17821
Pubchem Compound ID	1135
PlantCyc ID	THYMINE
UNPD ID	UNPD144240
Coconut ID	CNP0143365
LipidMAPS ID
NANPDB ID	NANPDB_2985

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)	0
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	126.115
Computed dipole moment(dipole)	5.329
Total solvent accessible surface area (SASA)	285.141
Hydrophobic component of SASA (FOSA)	85.988
Hydrophilic component of SASA (FISA)	154.807
Pie component of the SASA (PISA)	44.347
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	429.835
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0660688
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0173589
Globularity descriptor (glob)	0.965991
Predicted polarizability in cubic angstroms (QPpolrz)	11.472
Predicted hexadecane/gas partition coefficient (QPlogPC16)	4.481
Predicted octanol/gas partition coefficient (QPlogPoct)	9.06
Predicted water/gas partition coefficient (QPlogPw)	8.137
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.779
Predicted aqueous solubility (QPlogS)	-0.95
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.038
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.294
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	337.185
Predicted brain/blood partition coefficient (QPlogBB)	-0.543
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	152.768
Predicted skin permeability, log Kp (QPlogKp)	-4.216
PM3 calculated ionization potential (IP(ev))	9.52
PM3 calculated electron affinity (EA(eV))	0.473
Number of likely metabolic reactions (#metab)	1
Prediction of binding to human serum albumin (QPlogKhsa)	-0.687
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.63
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)	85.655
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
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
Q9Y2T3	GDA	Guanine deaminase	T92460	SEA
P14920	DAO	D-amino-acid oxidase	T33124	SEA
Q16831	UPP1	Uridine phosphorylase 1 (by homology)	T97388	SEA
P19971	TYMP	Thymidine phosphorylase	T59929	SEA
Q12882	DPYD	Dihydropyrimidine dehydrogenase	T75890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T33124	DI0038	Ataxic disorder	[ICD-11: 8A03]	P14920	DAO
T33124	DI0370	Schizophrenia	[ICD-11: 6A20]	P14920	DAO
T97388	DI0292	Nasopharyngitis	[ICD-11: CA00]	Q16831	UPP1
T59929	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P19971	TYMP
T75890	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q12882	DPYD