Butyric acid



Compound IDCDAMM00569
Common nameButyric acid
IUPAC namebutanoic acid
Molecular formulaC4H8O2

Experimental data

Retention time8.87
Adduct[M+K]+
Actual mz127.015
Theoretical mz127.016
Error5.97
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.2489

Identifiers and class information

Inchi keyFERIUCNNQQJTOY-UHFFFAOYSA-N
SmilesO=C(O)CCC
SuperclassLipids and lipid-like molecules
ClassFatty Acyls

Pharmacokinetic properties

Number of descriptor values(#stars)8
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)2
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)88.106
Computed dipole moment(dipole)6.098
Total solvent accessible surface area (SASA)281.538
Hydrophobic component of SASA (FOSA)173.771
Hydrophilic component of SASA (FISA)107.767
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)403.996
Number of hydrogen bond donors (donorHB)1
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.0920575
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0071038
Globularity descriptor (glob)0.93874
Predicted polarizability in cubic angstroms (QPpolrz)8.73
Predicted hexadecane/gas partition coefficient (QPlogPC16)2.971
Predicted octanol/gas partition coefficient (QPlogPoct)5.782
Predicted water/gas partition coefficient (QPlogPw)4.123
Predicted octanol/water partition coefficient (QPlogPo/w)0.79
Predicted aqueous solubility (QPlogS)-0.194
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.367
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-0.716
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)238.529
Predicted brain/blood partition coefficient (QPlogBB)-0.372
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)133.655
Predicted skin permeability, log Kp (QPlogKp)-3.314
PM3 calculated ionization potential (IP(ev))10.852
PM3 calculated electron affinity (EA(eV))-1.043
Number of likely metabolic reactions (#metab)1
Prediction of binding to human serum albumin (QPlogKhsa)-0.867
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)74.124
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)50.731
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
P24046GABRR1GABA receptor rho-1 subunitT99665SEA
O75899GABBR2GABA-B receptorT42446SEA
P48066SLC6A11GABA transporter 3T38200SEA
O75899GABBR2GABA-B receptorT42446SEA
O15379HDAC3Histone deacetylase 3T05090SwissTargetPrediction
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
Q9H3R0KDM4CLysine-specific demethylase 4CT73863SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
O75164KDM4ALysine-specific demethylase 4AT18904SEA
Q07075ENPEPAminopeptidase AT31956SEA
P15090FABP4Fatty acid binding protein adipocyteT07217SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P04035HMGCRHMG-CoA reductaseT53585SEA
P41229KDM5CLysine-specific demethylase 5CT85540SEA
Q9Y2K7KDM2ALysine-specific demethylase 2AT71949SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q6ZMT4KDM7ALysine-specific demethylase 7A/7BT18784SEA
Q9Y3Q0NAALAD2NAALADase IIT70036SEA
Q92820GGHGamma-glutamyl hydrolaseT71646SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q9UPP1PHF8Histone lysine demethylase PHF8T00933SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
Q9UN88GABRQGABA(A) receptor thetaT15161SEA
P78329CYP4F2Cytochrome P450 4fT82604SEA
O60603TLR2Toll-like receptor 2T82078SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T38200DI0207Indeterminate colitis[ICD-11: DD72]P48066SLC6A11
T42446DI0117Depression[ICD-11: 6A70-6A7Z]O75899GABBR2
T42446DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]O75899GABBR2
T42446DI0275Multiple sclerosis[ICD-11: 8A40]O75899GABBR2
T42446DI0290Narcolepsy[ICD-11: 7A20]O75899GABBR2
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
T70680DI0167Gout[ICD-11: FA25]Q4U2R8SLC22A6
T70680DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q4U2R8SLC22A6
T70680DI0310Ocular disease[ICD-11: N.A.]Q4U2R8SLC22A6
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
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
T63170DI0201Inborn carbohydrate metabolism error[ICD-11: 5C51]Q9UJM8HAO1
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
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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