7-Methylxanthine



Compound IDCDAMM02344
Common name7-Methylxanthine
IUPAC name7-methyl-3H-purine-2,6-dione
Molecular formulaC6H6N4O2

Experimental data

Retention time14.98
Adduct[M+H]+
Actual mz167.057
Theoretical mz167.056
Error3.14
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2295

Identifiers and class information

Inchi keyPFWLFWPASULGAN-UHFFFAOYSA-N
SmilesO=C1NC(=O)C2=C(N=CN2C)N1
SuperclassOrganoheterocyclic compounds
ClassImidazopyrimidines

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)166.139
Computed dipole moment(dipole)5.37
Total solvent accessible surface area (SASA)324.151
Hydrophobic component of SASA (FOSA)82.141
Hydrophilic component of SASA (FISA)181.532
Pie component of the SASA (PISA)60.477
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)509.25
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)5
Free energy of solvation of dipole (dip^2/V)0.0566357
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0218141
Globularity descriptor (glob)0.951419
Predicted polarizability in cubic angstroms (QPpolrz)14.804
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.482
Predicted octanol/gas partition coefficient (QPlogPoct)11.043
Predicted water/gas partition coefficient (QPlogPw)9.999
Predicted octanol/water partition coefficient (QPlogPo/w)-0.393
Predicted aqueous solubility (QPlogS)-1.233
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.454
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.607
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)188.117
Predicted brain/blood partition coefficient (QPlogBB)-0.774
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)81.301
Predicted skin permeability, log Kp (QPlogKp)-4.652
PM3 calculated ionization potential (IP(ev))9.192
PM3 calculated electron affinity (EA(eV))0.584
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)-0.664
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)65.354
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)102.448
Number of nitrogen and oxygen atoms (#NandO)6
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
P22303ACHEAcetylcholinesteraseT30082SwissTargetPrediction
Q12809KCNH2HERGT20251SwissTargetPrediction
P29274ADORA2AAdenosine A2a receptorT77365SwissTargetPrediction
P30542ADORA1Adenosine A1 receptorT92072SwissTargetPrediction
O43570CA12Carbonic anhydrase XIIT16987SwissTargetPrediction
Q16790CA9Carbonic anhydrase IXT64567SwissTargetPrediction
P0DMS8ADORA3Adenosine A3 receptorT36059SwissTargetPrediction
P29275ADORA2BAdenosine A2b receptorT86679SwissTargetPrediction
Q9Y2T3GDAGuanine deaminaseT92460SwissTargetPrediction and SEA
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SwissTargetPrediction
O60885BRD4Bromodomain-containing protein 4T00407SwissTargetPrediction
P25440BRD2Bromodomain-containing protein 2T86597SwissTargetPrediction
Q58F21BRDTBromodomain testis-specific proteinT90985SwissTargetPrediction
Q15059BRD3Bromodomain-containing protein 3T42048SwissTargetPrediction
Q9BZP6CHIAAcidic mammalian chitinase (by homology)T51597SwissTargetPrediction
P08575PTPRCLeukocyte common antigenT43115SwissTargetPrediction
Q92831KAT2BHistone acetyltransferase PCAFT16902SwissTargetPrediction
Q9UNA0ADAMTS5ADAMTS5T98896SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P39900MMP12Matrix metalloproteinase 12T03500SwissTargetPrediction
P28562DUSP1Dual specificity protein phosphatase 1 (by homology)T35194SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T30082DI0025Alzheimer disease[ICD-11: 8A20]P22303ACHE
T30082DI0166Glaucoma[ICD-11: 9C61]P22303ACHE
T30082DI0282Myasthenia gravis[ICD-11: 8C6Y]P22303ACHE
T30082DI0313Oesophageal/gastroduodenal disorder[ICD-11: DD90]P22303ACHE
T30082DI0332Pediculosis[ICD-11: 1G00]P22303ACHE
T30082DI0421Unspecific substance harmful effect[ICD-11: NE6Z]P22303ACHE
T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
T77365DI0319Orthostatic hypotension[ICD-11: BA21]P29274ADORA2A
T77365DI0331Parkinsonism[ICD-11: 8A00]P29274ADORA2A
T77365DI0359Radionuclide imaging[ICD-11: N.A.]P29274ADORA2A
T92072DI0319Orthostatic hypotension[ICD-11: BA21]P30542ADORA1
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T36059DI0351Psoriasis[ICD-11: EA90]P0DMS8ADORA3
T36059DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P0DMS8ADORA3
T86679DI0180Herpes simplex infection[ICD-11: 1F00]P29275ADORA2B
T86679DI0397Supraventricular tachyarrhythmia[ICD-11: BC81]P29275ADORA2B
T86597DI0106COVID-19[ICD-11: 1D6Y]P25440BRD2
T90985DI0400Testicular cancer[ICD-11: 2C80]Q58F21BRDT
T42048DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q15059BRD3
T42048DI0346Prostate cancer[ICD-11: 2C82]Q15059BRD3
T43115DI0012Acute myeloid leukaemia[ICD-11: 2A60]P08575PTPRC
T43115DI0414Transplanted organ/tissue[ICD-11: QB63]P08575PTPRC
T98896DI0320Osteoarthritis[ICD-11: FA00-FA05]Q9UNA0ADAMTS5
T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
T35194DI0238Lung cancer[ICD-11: 2C25]P28562DUSP1

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