(S)-3-Methylthiohexyl hexanoate



Compound IDCDAMM02145
Common name(S)-3-Methylthiohexyl hexanoate
IUPAC name3-methylsulfanylhexyl hexanoate
Molecular formulaC13H26O2S

Experimental data

Retention time8.9
Adduct[M+H]+
Actual mz247.172
Theoretical mz247.172
Error1.52
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.017

Identifiers and class information

Inchi keyYCHLQQVZMIQEAC-UHFFFAOYNA-N
SmilesO=C(OCCC(SC)CCC)CCCCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

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)10
Number of reactive functional groups (#rtvFG)1
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)246.407
Computed dipole moment(dipole)2.005
Total solvent accessible surface area (SASA)573.403
Hydrophobic component of SASA (FOSA)497.479
Hydrophilic component of SASA (FISA)51.254
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)24.67
Total solvent accesible volume (volume)987.567
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)2.5
Free energy of solvation of dipole (dip^2/V)0.0040721
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.836404
Predicted polarizability in cubic angstroms (QPpolrz)26.947
Predicted hexadecane/gas partition coefficient (QPlogPC16)7.88
Predicted octanol/gas partition coefficient (QPlogPoct)9.154
Predicted water/gas partition coefficient (QPlogPw)1.713
Predicted octanol/water partition coefficient (QPlogPo/w)4.26
Predicted aqueous solubility (QPlogS)-4.254
Conformation-independent predicted aqueous solubility (CIQPlogS)-3.146
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-4.179
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)3234.87
Predicted brain/blood partition coefficient (QPlogBB)-0.467
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)2402.07
Predicted skin permeability, log Kp (QPlogKp)-1.504
PM3 calculated ionization potential (IP(ev))8.888
PM3 calculated electron affinity (EA(eV))-0.27
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)0.392
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)32.875
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
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P17612PRKACAcAMP-dependent protein kinase alpha-catalytic subunitT12808SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P15692VEGFAVascular endothelial growth factor AT20761SEA
Q13822ENPP2AutotaxinT63512SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
Q9H1C0LPAR5Lysophosphatidic acid receptor 5T18616SEA
Q9UPC5GPR34Probable G-protein coupled receptor 34T73859SEA
O00398P2RY10Putative P2Y purinoceptor 10T00488SEA
Q9BXC1GPR174Probable G-protein coupled receptor 174T87661SEA
Q9UBY5LPAR3Lysophosphatidic acid receptor Edg-7T95923SEA
Q92633LPAR1Lysophosphatidic acid receptor Edg-2T92640SEA
P16885PLCG2Phospholipase C-gamma-2T93922SEA
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T19160DI0062Breast cancer[ICD-11: 2C60-2C6Y]P14555PLA2G2A
T12808DI0279Muscular atrophy[ICD-11: 8B61]P17612PRKACA
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
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T63512DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q13822ENPP2
T95923DI0146Fibrosis[ICD-11: GA14-GC01]Q9UBY5LPAR3
T95923DI0399Systemic sclerosis[ICD-11: 4A42]Q9UBY5LPAR3
T92640DI0146Fibrosis[ICD-11: GA14-GC01]Q92633LPAR1
T92640DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q92633LPAR1
T92640DI0351Psoriasis[ICD-11: EA90]Q92633LPAR1
T92640DI0399Systemic sclerosis[ICD-11: 4A42]Q92633LPAR1
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
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

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