m-Cresol



Compound IDCDAMM00453
Common namem-Cresol
IUPAC name3-methylphenol
Molecular formulaC7H8O

Experimental data

Retention time13.51
Adduct[M+H]+
Actual mz109.065
Theoretical mz109.065
Error3.45
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.1683

Identifiers and class information

Inchi keyRLSSMJSEOOYNOY-UHFFFAOYSA-N
SmilesOC1=CC=CC(=C1)C
SuperclassBenzenoids
ClassPhenols

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)108.14
Computed dipole moment(dipole)1.913
Total solvent accessible surface area (SASA)309.83
Hydrophobic component of SASA (FOSA)88.285
Hydrophilic component of SASA (FISA)54.713
Pie component of the SASA (PISA)166.832
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)461.527
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)0.75
Free energy of solvation of dipole (dip^2/V)0.0079281
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0024207
Globularity descriptor (glob)0.932192
Predicted polarizability in cubic angstroms (QPpolrz)13.267
Predicted hexadecane/gas partition coefficient (QPlogPC16)4.361
Predicted octanol/gas partition coefficient (QPlogPoct)5.567
Predicted water/gas partition coefficient (QPlogPw)3.954
Predicted octanol/water partition coefficient (QPlogPo/w)1.939
Predicted aqueous solubility (QPlogS)-0.776
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.345
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.425
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2999.54
Predicted brain/blood partition coefficient (QPlogBB)0.083
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1621.77
Predicted skin permeability, log Kp (QPlogKp)-1.844
PM3 calculated ionization potential (IP(ev))9.11
PM3 calculated electron affinity (EA(eV))-0.277
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.365
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)22.574
Number of nitrogen and oxygen atoms (#NandO)1
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 and SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P27338MAOBMonoamine oxidase BT83011SEA
P32297CHRNA3Neuronal acetylcholine receptor; alpha3/beta4T74166SEA
P14920DAOD-amino-acid oxidaseT33124SEA
Q92731ESR2Estrogen receptor betaT80896SEA
Q16719KYNUKynureninaseT99912SEA
P03372ESR1Estrogen receptor alphaT02506SEA
P09467FBP1Fructose-1,6-bisphosphataseT83391SEA
P16050ALOX15Arachidonate 15-lipoxygenaseT16042SEA
Q99523SORT1Neurotensin receptor 3T63233SEA
O14649KCNK3Potassium channel subfamily K member 3T15795SEA
Q9NPC2KCNK9Potassium channel subfamily K member 9T57613SEA
O95747OXSR1Serine/threonine-protein kinase OSR1T08198SEA
Q8WZA2RAPGEF4Rap guanine nucleotide exchange factor 4T74607SEA
P30926CHRNB4Neuronal acetylcholine receptor; alpha2/beta4T73724SEA
P35270SPRSubstance-P receptorT47094SEA
Q9C000NLRP1NLR pyrin domain containing 1T86910SEA
P02708CHRNA1Neuronal acetylcholine receptor alpha-1T04689SEA
Q9BX84TRPM6Long transient receptor potential channel 6T61029SEA
Q8IWQ3BRSK2BR serine/threonine kinase 2T10375SEA
P57078RIPK4PKC-delta-interacting protein kinaseT93594SEA

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
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
T74166DI0105Cough[ICD-11: MD12]P32297CHRNA3
T33124DI0038Ataxic disorder[ICD-11: 8A03]P14920DAO
T33124DI0370Schizophrenia[ICD-11: 6A20]P14920DAO
T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
T83391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P09467FBP1
T63233DI0153Frontotemporal dementia[ICD-11: 6D83]Q99523SORT1
T15795DI0309Obstructive sleep apnoea[ICD-11: 7A41]O14649KCNK3
T73724DI0301Nicotine use disorder[ICD-11: 6C4A]P30926CHRNB4
T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
T04689DI0411Tonus and reflex abnormality[ICD-11: MB47]P02708CHRNA1

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