DL-2-Aminooctanoic acid



Compound IDCDAMM00035
Common nameDL-2-Aminooctanoic acid
IUPAC name2-aminooctanoic acid
Molecular formulaC8H17NO2

Experimental data

Retention time7.37
Adduct[M+H]+
Actual mz160.133
Theoretical mz160.133
Error3.12
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7502

Identifiers and class information

Inchi keyAKVBCGQVQXPRLD-UHFFFAOYNA-N
SmilesCCCCCCC(C(=O)O)N
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)1
Number of non-conjugated amine groups (#amine)1
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)7
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)159.228
Computed dipole moment(dipole)7.06
Total solvent accessible surface area (SASA)424.657
Hydrophobic component of SASA (FOSA)275.771
Hydrophilic component of SASA (FISA)148.887
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)673.346
Number of hydrogen bond donors (donorHB)3
Number of hydrogen bond acceptors (accptHB)3
Free energy of solvation of dipole (dip^2/V)0.0740333
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0122361
Globularity descriptor (glob)0.874887
Predicted polarizability in cubic angstroms (QPpolrz)16.299
Predicted hexadecane/gas partition coefficient (QPlogPC16)6.069
Predicted octanol/gas partition coefficient (QPlogPoct)11.54
Predicted water/gas partition coefficient (QPlogPw)7.558
Predicted octanol/water partition coefficient (QPlogPo/w)-1.046
Predicted aqueous solubility (QPlogS)-1.017
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.197
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-2.475
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)24.239
Predicted brain/blood partition coefficient (QPlogBB)-0.757
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)12.489
Predicted skin permeability, log Kp (QPlogKp)-5.654
PM3 calculated ionization potential (IP(ev))10.416
PM3 calculated electron affinity (EA(eV))-1.044
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.712
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)45.603
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)73.919
Number of nitrogen and oxygen atoms (#NandO)3
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
P07327ADH1AAlcohol dehydrogenase alpha chainT65570SEA
P29475NOS1Nitric-oxide synthase, brainT16117SEA
P35228NOS2Nitric oxide synthase, inducibleT02703SEA
P29474NOS3Nitric-oxide synthase, endothelialT06046SEA
P15144ANPEPAminopeptidase NT67272SEA
Q14833GRM4Metabotropic glutamate receptor 4T99402SEA
O00222GRM8Metabotropic glutamate receptor 8T77548SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
P14555PLA2G2APhospholipase A2 group IIAT19160SEA
P43005SLC1A1Excitatory amino acid transporter 3T31721SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13002GRIK2Glutamate receptor ionotropic kainate 2T58178SEA
O15303GRM6Metabotropic glutamate receptor 6T55956SEA
P42261GRIA1Glutamate receptor ionotropic, AMPA 1T33584SEA
Q16478GRIK5Glutamate receptor ionotropic kainate 5T87930SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
Q9H4A4RNPEPAminopeptidase BT57818SEA
P11926ODC1Ornithine decarboxylaseT60366SEA
Q16719KYNUKynureninaseT99912SEA
O00519FAAHAnandamide amidohydrolaseT11754SEA
Q07075ENPEPAminopeptidase AT31956SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
P06746POLBDNA polymerase beta (by homology)T06958SEA
P08253MMP2Matrix metalloproteinase 2T68251SEA
P08254MMP3Matrix metalloproteinase 3T86702SEA
P03956MMP1Matrix metalloproteinase 1T52450SEA
P52732KIF11Kinesin-like protein 1T28484SEA
P09237MMP7Matrix metalloproteinase 7T73475SEA
Q9UHL4DPP7Dipeptidyl peptidase IIT50773SEA
P09211GSTP1Glutathione S-transferase PiT21669SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
Q6P179ERAP2Endoplasmic reticulum aminopeptidase 2T65818SEA
P00813ADAAdenosine deaminaseT03661SEA
Q9ULA0DNPEPAspartyl aminopeptidaseT45287SEA
Q8TDS5OXER1Oxoeicosanoid receptor 1T68834SEA
Q9H228S1PR5Sphingosine 1-phosphate receptor Edg-8T50089SEA
P21453S1PR1Sphingosine 1-phosphate receptor Edg-1T13852SEA
P30307CDC25CDual specificity phosphatase Cdc25CT40569SEA
Q9UIQ6LNPEPCystinyl aminopeptidaseT97537SEA
Q04760GLO1Glyoxalase IT88285SEA
Q9NRA0SPHK2Sphingosine kinase 2T31989SEA
Q9HBW0LPAR2Lysophosphatidic acid receptor Edg-4T39380SEA
Q99500S1PR3Sphingosine 1-phosphate receptor Edg-3T11241SEA
P10826RARBRetinoic acid receptor betaT61657SEA
P53582METAP1Methionine aminopeptidase 1T42337SEA
P43657LPAR6Lysophosphatidic acid receptor 6T13484SEA
P05089ARG1Arginase-1 (by homology)T63224SEA
O95136S1PR2Sphingosine 1-phosphate receptor Edg-5T47888SEA
O95977S1PR4Sphingosine 1-phosphate receptor Edg-6T17523SEA
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
Q99677LPAR4Lysophosphatidic acid receptor 4T58130SEA
P08311CTSGCathepsin GT86385SEA
Q9UJM8HAO1Hydroxyacid oxidase 1T63170SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
P09210GSTA2Glutathione S-transferase A2T53510SEA
P40394ADH7Alcohol dehydrogenase class IVT09770SEA
Q15109AGERAdvanced glycosylation end product receptorT07400SEA
Q4U2R8SLC22A6Solute carrier family 22 member 6 (by homology)T70680SEA
O60603TLR2Toll-like receptor 2T82078SEA
P00480OTCOrnithine transcarbamylaseT52098SEA
P42263GRIA3Glutamate receptor AMPA 3T62391SEA
Q16348PEPT2Solute carrier family 15 member 2T52067SEA
Q6ZQN7SLCO4C1Organic anion transporter M1T36053SEA
O95749GGPS1GeranyltranstransferaseT86528SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T65570DI0139Exposure to noxious substances harmful effect[ICD-11: NE61]P07327ADH1A
T16117DI0173Headache[ICD-11: 8A80-8A84]P29475NOS1
T16117DI0264Migraine[ICD-11: 8A80]P29475NOS1
T02703DI0083Chronic kidney disease[ICD-11: GB61]P35228NOS2
T02703DI0320Osteoarthritis[ICD-11: FA00-FA05]P35228NOS2
T02703DI0375Sepsis[ICD-11: 1G40-1G41]P35228NOS2
T02703DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35228NOS2
T06046DI0287Myocardial infarction[ICD-11: BA41-BA43]P29474NOS3
T67272DI0351Psoriasis[ICD-11: EA90]P15144ANPEP
T99402DI0331Parkinsonism[ICD-11: 8A00]Q14833GRM4
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
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T33584DI0298Neuropathy[ICD-11: 8C0Z]P42261GRIA1
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T60366DI0020African trypanosomiasis[ICD-11: 1F51]P11926ODC1
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T11754DI0101Corneal disease[ICD-11: 9A76-9A78]O00519FAAH
T31956DI0190Hypertension[ICD-11: BA00-BA04]Q07075ENPEP
T06958DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06746POLB
T68251DI0238Lung cancer[ICD-11: 2C25]P08253MMP2
T86702DI0101Corneal disease[ICD-11: 9A76-9A78]P08254MMP3
T86702DI0179Hepatitis virus infection[ICD-11: 1E50-1E51]P08254MMP3
T86702DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P08254MMP3
T86702DI0275Multiple sclerosis[ICD-11: 8A40]P08254MMP3
T86702DI0287Myocardial infarction[ICD-11: BA41-BA43]P08254MMP3
T86702DI0320Osteoarthritis[ICD-11: FA00-FA05]P08254MMP3
T86702DI0366Rheumatoid arthritis[ICD-11: FA20]P08254MMP3
T52450DI0238Lung cancer[ICD-11: 2C25]P03956MMP1
T28484DI0012Acute myeloid leukaemia[ICD-11: 2A60]P52732KIF11
T28484DI0172Head and neck cancer[ICD-11: 2D42]P52732KIF11
T28484DI0241Lymphoma[ICD-11: 2A80-2A86]P52732KIF11
T28484DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P52732KIF11
T28484DI0274Multiple myeloma[ICD-11: 2A83]P52732KIF11
T28484DI0321Ovarian cancer[ICD-11: 2C73]P52732KIF11
T28484DI0361Renal cell carcinoma[ICD-11: 2C90]P52732KIF11
T28484DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P52732KIF11
T73475DI0238Lung cancer[ICD-11: 2C25]P09237MMP7
T21669DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09211GSTP1
T03661DI0016Adaptive immunity immunodeficiency[ICD-11: 4A01]P00813ADA
T03661DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P00813ADA
T03661DI0249Mature B-cell leukaemia[ICD-11: 2A82]P00813ADA
T45287DI0190Hypertension[ICD-11: BA00-BA04]Q9ULA0DNPEP
T50089DI0275Multiple sclerosis[ICD-11: 8A40]Q9H228S1PR5
T13852DI0275Multiple sclerosis[ICD-11: 8A40]P21453S1PR1
T13852DI0419Ulcerative colitis[ICD-11: DD71]P21453S1PR1
T88285DI0210Influenza[ICD-11: 1E30-1E32]Q04760GLO1
T31989DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9NRA0SPHK2
T11241DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q99500S1PR3
T61657DI0225Kaposi sarcoma[ICD-11: 2B57]P10826RARB
T63224DI0258Metabolism inborn error[ICD-11: 5C50]P05089ARG1
T47888DI0419Ulcerative colitis[ICD-11: DD71]O95136S1PR2
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
T86385DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P08311CTSG
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
T07400DI0025Alzheimer disease[ICD-11: 8A20]Q15109AGER
T07400DI0083Chronic kidney disease[ICD-11: GB61]Q15109AGER
T07400DI0115Dementia[ICD-11: 6D80-6D8Z]Q15109AGER
T07400DI0196Hypotension[ICD-11: BA20-BA21]Q15109AGER
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
T52098DI0258Metabolism inborn error[ICD-11: 5C50]P00480OTC
T62391DI0298Neuropathy[ICD-11: 8C0Z]P42263GRIA3
T36053DI0068Cardiac arrhythmia[ICD-11: BC9Z]Q6ZQN7SLCO4C1
T36053DI0175Heart failure[ICD-11: BD10-BD1Z]Q6ZQN7SLCO4C1
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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