2-(undecane-1-sulfonyl)acetic acid



Compound IDCDAMM00097
Common name2-(undecane-1-sulfonyl)acetic acid
IUPAC name2-undecylsulfonylacetic acid
Molecular formulaC13H26O4S

Experimental data

Retention time57.73
Adduct[M+H]+
Actual mz279.162
Theoretical mz279.163
Error1.61
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6509

Identifiers and class information

Inchi keyIRXGVINFXKCUGD-UHFFFAOYSA-N
SmilesCCCCCCCCCCCS(=O)(=O)CC(=O)O
SuperclassOrganosulfur compounds
ClassSulfonyls

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)1
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)12
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)278.406
Computed dipole moment(dipole)5.707
Total solvent accessible surface area (SASA)633.028
Hydrophobic component of SASA (FOSA)462.08
Hydrophilic component of SASA (FISA)170.615
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0.333
Total solvent accesible volume (volume)1058.52
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)5
Free energy of solvation of dipole (dip^2/V)0.0307717
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.793491
Predicted polarizability in cubic angstroms (QPpolrz)28.503
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.203
Predicted octanol/gas partition coefficient (QPlogPoct)11.676
Predicted water/gas partition coefficient (QPlogPw)4.681
Predicted octanol/water partition coefficient (QPlogPo/w)3.102
Predicted aqueous solubility (QPlogS)-3.643
Conformation-independent predicted aqueous solubility (CIQPlogS)-2.666
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.066
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)60.473
Predicted brain/blood partition coefficient (QPlogBB)-1.965
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)30.452
Predicted skin permeability, log Kp (QPlogKp)-3.512
PM3 calculated ionization potential (IP(ev))11.197
PM3 calculated electron affinity (EA(eV))1.334
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.317
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)76.995
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)87.955
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
P19838NFKB1Nuclear factor NF-kappa-B p105 subunitT83145SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P10828THRBThyroid hormone receptor beta-1T98933SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
P08842STSSteryl-sulfataseT33489SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P10826RARBRetinoic acid receptor betaT61657SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
P40394ADH7Alcohol dehydrogenase class IVT09770SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T83145DI0218Irritable bowel syndrome[ICD-11: DD91]P19838NFKB1
T83145DI0366Rheumatoid arthritis[ICD-11: FA20]P19838NFKB1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T98933DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P10828THRB
T53585DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P04035HMGCR
T53585DI0102Coronary atherosclerosis[ICD-11: BA52]P04035HMGCR
T53585DI0128Dyslipidemia[ICD-11: 5C80-5C81]P04035HMGCR
T53585DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]P04035HMGCR
T53585DI0275Multiple sclerosis[ICD-11: 8A40]P04035HMGCR
T53585DI0287Myocardial infarction[ICD-11: BA41-BA43]P04035HMGCR
T53585DI0324Pain[ICD-11: MG30-MG3Z]P04035HMGCR
T33489DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P08842STS
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T82078DI0346Prostate cancer[ICD-11: 2C82]O60603TLR2
T86528DI0057Bone paget disease[ICD-11: FB85]O95749GGPS1
T86528DI0237Low bone mass disorder[ICD-11: FB83]O95749GGPS1
T86528DI0267Mineral excesses[ICD-11: 5B91]O95749GGPS1
T86528DI0281Musculoskeletal disorder[ICD-11: FA00-FC0Z]O95749GGPS1

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