diphenyl sulfone



Compound IDCDAMM00072
Common namediphenyl sulfone
IUPAC namebenzenesulfonylbenzene
Molecular formulaC12H10O2S

Experimental data

Retention time59.17
Adduct[M+H]+
Actual mz219.048
Theoretical mz219.047
Error4.47
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.1822

Identifiers and class information

Inchi keyKZTYYGOKRVBIMI-UHFFFAOYSA-N
SmilesC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2
SuperclassBenzenoids
ClassBenzene and substituted derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
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)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)218.27
Computed dipole moment(dipole)6.61
Total solvent accessible surface area (SASA)436.798
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)70.731
Pie component of the SASA (PISA)364.675
Weakly polar component of the SASA (WPSA)1.392
Total solvent accesible volume (volume)716.436
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0609902
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.886481
Predicted polarizability in cubic angstroms (QPpolrz)24.716
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.959
Predicted octanol/gas partition coefficient (QPlogPoct)10.897
Predicted water/gas partition coefficient (QPlogPw)7.231
Predicted octanol/water partition coefficient (QPlogPo/w)2.395
Predicted aqueous solubility (QPlogS)-2.081
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.572
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.108
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2114.25
Predicted brain/blood partition coefficient (QPlogBB)-0.154
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1130.92
Predicted skin permeability, log Kp (QPlogKp)-1.346
PM3 calculated ionization potential (IP(ev))10.189
PM3 calculated electron affinity (EA(eV))0.568
Number of likely metabolic reactions (#metab)0
Prediction of binding to human serum albumin (QPlogKhsa)-0.457
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)35.213
Number of nitrogen and oxygen atoms (#NandO)2
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
O43570CA12Carbonic anhydrase XIIT16987SEA
Q16790CA9Carbonic anhydrase IXT64567SEA
P00915CA1Carbonic anhydrase IT13201SEA
P00918CA2Carbonic anhydrase IIT20401SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P50406HTR6Serotonin 6 (5-HT6) receptorT16691SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
P22894MMP8Matrix metalloproteinase 8T08856SEA
P27695APEX1DNA-(apurinic or apyrimidinic site) lyaseT13348SEA
P39900MMP12Matrix metalloproteinase 12T03500SEA
P50281MMP14Matrix metalloproteinase 14T65019SEA
P43003SLC1A3Excitatory amino acid transporter 1T86582SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
P51512MMP16Matrix metalloproteinase 16T35824SEA
Q9NZ08ERAP1Endoplasmic reticulum aminopeptidase 1T72849SEA
Q9Y6K1DNMT3ADNA (cytosine-5)-methyltransferase 3AT29355SEA
P09172DBHDopamine beta hydroxylaseT74937SEA
Q9UJW3DNMT3LDNA [cytosine-5]-methyltransferase 3-likeT80487SEA
Q8TDD5MCOLN3Mucolipin-3T14241SEA
Q9NP59MSTP079Solute carrier family 40 member 1T86264SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T16987DI0046Bacterial infection[ICD-11: 1A00-1C4Z]O43570CA12
T16987DI0372Seborrhoeic dermatitis[ICD-11: EA81]O43570CA12
T64567DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q16790CA9
T13201DI0166Glaucoma[ICD-11: 9C61]P00915CA1
T13201DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00915CA1
T20401DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P00918CA2
T20401DI0137Essential hypertension[ICD-11: BA00]P00918CA2
T20401DI0166Glaucoma[ICD-11: 9C61]P00918CA2
T20401DI0175Heart failure[ICD-11: BD10-BD1Z]P00918CA2
T20401DI0214Insomnia[ICD-11: 7A00-7A0Z]P00918CA2
T20401DI0372Seborrhoeic dermatitis[ICD-11: EA81]P00918CA2
T06569DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P23280CA6
T06569DI0372Seborrhoeic dermatitis[ICD-11: EA81]P23280CA6
T31992DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q9ULX7CA14
T31992DI0204Inborn metabolism deficiency[ICD-11: 5C50-5C59]Q9ULX7CA14
T53378DI0046Bacterial infection[ICD-11: 1A00-1C4Z]P22748CA4
T53378DI0166Glaucoma[ICD-11: 9C61]P22748CA4
T53378DI0372Seborrhoeic dermatitis[ICD-11: EA81]P22748CA4
T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T08856DI0366Rheumatoid arthritis[ICD-11: FA20]P22894MMP8
T13348DI0365Retinopathy[ICD-11: 9B71]P27695APEX1
T13348DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P27695APEX1
T03500DI0037Asthma[ICD-11: CA23]P39900MMP12
T03500DI0238Lung cancer[ICD-11: 2C25]P39900MMP12
T03500DI0361Renal cell carcinoma[ICD-11: 2C90]P39900MMP12
T65019DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P50281MMP14
T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH
T86264DI0010Acute disease anaemia[ICD-11: 3A90]Q9NP59MSTP079
T86264DI0028Anemia[ICD-11: 3A00-3A9Z]Q9NP59MSTP079
T86264DI0284Myelodysplastic syndrome[ICD-11: 2A37]Q9NP59MSTP079
T86264DI0286Myeloproliferative neoplasm[ICD-11: 2A20]Q9NP59MSTP079
T86264DI0402Thalassaemia[ICD-11: 3A50]Q9NP59MSTP079

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