2-Aminobenzoic acid



Compound IDCDAMM00023
Common name2-Aminobenzoic acid
IUPAC name2-aminobenzoic acid
Molecular formulaC7H7NO2

Experimental data

Retention time6.56
Adduct[M+H]+
Actual mz138.054
Theoretical mz138.055
Error5.43
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score8.4784

Identifiers and class information

Inchi keyRWZYAGGXGHYGMB-UHFFFAOYSA-N
SmilesC1=CC=C(C(=C1)C(=O)O)N
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)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)137.138
Computed dipole moment(dipole)7.595
Total solvent accessible surface area (SASA)321.103
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)149.964
Pie component of the SASA (PISA)171.139
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)487.455
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)2
Free energy of solvation of dipole (dip^2/V)0.118338
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0088085
Globularity descriptor (glob)0.932848
Predicted polarizability in cubic angstroms (QPpolrz)13.704
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.589
Predicted octanol/gas partition coefficient (QPlogPoct)9.809
Predicted water/gas partition coefficient (QPlogPw)7.134
Predicted octanol/water partition coefficient (QPlogPo/w)1.511
Predicted aqueous solubility (QPlogS)-0.415
Conformation-independent predicted aqueous solubility (CIQPlogS)-1.511
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-1.627
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)94.928
Predicted brain/blood partition coefficient (QPlogBB)-0.706
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)49.371
Predicted skin permeability, log Kp (QPlogKp)-3.488
PM3 calculated ionization potential (IP(ev))8.856
PM3 calculated electron affinity (EA(eV))0.374
Number of likely metabolic reactions (#metab)2
Prediction of binding to human serum albumin (QPlogKhsa)-0.736
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)71.186
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)72.601
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
O43570CA12Carbonic anhydrase XIIT16987SEA
Q8TDS4HCAR2Hydroxycarboxylic acid receptor 2T88185SEA
O15379HDAC3Histone deacetylase 3T05090SEA
P02766TTRTransthyretinT86462SEA
P31213SRD5A2Steroid 5-alpha-reductase 2T71390SEA
P43166CA7Carbonic anhydrase VIIT37541SEA
P23280CA6Carbonic anhydrase VIT06569SEA
Q9ULX7CA14Carbonic anhydrase XIVT31992SEA
P22748CA4Carbonic anhydrase IVT53378SEA
P39086GRIK1Glutamate receptor ionotropic kainate 1T73495SEA
Q13003GRIK3Glutamate receptor ionotropic kainate 3T68876SEA
Q92769HDAC2Histone deacetylase 2T51191SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
O15554KCNN4Intermediate conductance calcium-activated potassium channel protein 4T42724SEA
P42330AKR1C3Aldo-keto-reductase family 1 member C3T60857SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
O75164KDM4ALysine-specific demethylase 4AT18904SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
Q16719KYNUKynureninaseT99912SEA
P15090FABP4Fatty acid binding protein adipocyteT07217SEA
P08575PTPRCLeukocyte common antigenT43115SEA
Q9Y4C1KDM3ALysine-specific demethylase 3AT25362SEA
O15054KDM6BLysine-specific demethylase 6BT56057SEA
P27695APEX1DNA-(apurinic or apyrimidinic site) lyaseT13348SEA
P08263GSTA1Glutathione S-transferase A1T17221SEA
Q99523SORT1Neurotensin receptor 3T63233SEA
Q9ULW8PADI3Protein-arginine deiminase type-3T36612SEA
Q9UM07PADI4Protein-arginine deiminase type-4T50429SEA
Q02127DHODHDihydroorotate dehydrogenaseT61400SEA
P42224STAT1Signal transducer and activator of transcription 1-alpha/betaT64205SEA
P22736NR4A1Nuclear receptor subfamily 4 group A member 1T41119SEA
Q9Y256RCE1Prenyl protein specific proteaseT10756SEA
Q9UPY5SLC7A11Cystine/glutamate transporterT11615SEA
Q15109AGERAdvanced glycosylation end product receptorT07400SEA
Q04609FOLH1Glutamate carboxypeptidase IIT97071SEA
P09172DBHDopamine beta hydroxylaseT74937SEA
P46952HAAO3-hydroxyanthranilate oxygenaseT46527SEA
P09936UCHL1Ubiquitin thioesterase L1T56051SEA

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
T88185DI0203Inborn lipid metabolism error[ICD-11: 5C52]Q8TDS4HCAR2
T05090DI0241Lymphoma[ICD-11: 2A80-2A86]O15379HDAC3
T05090DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O15379HDAC3
T86462DI0026Amyloidosis[ICD-11: 5D00]P02766TTR
T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
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
T73495DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P39086GRIK1
T73495DI0396Substance abuse[ICD-11: 6C40]P39086GRIK1
T51191DI0241Lymphoma[ICD-11: 2A80-2A86]Q92769HDAC2
T51191DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q92769HDAC2
T76369DI0335Peroxisomal disease[ICD-11: 5C57]P23141CES1
T76369DI0398Synthesis disorder[ICD-11: 5C52-5C59]P23141CES1
T42724DI0025Alzheimer disease[ICD-11: 8A20]O15554KCNN4
T42724DI0087Chronic pain[ICD-11: MG30]O15554KCNN4
T60857DI0145Female pelvic pain[ICD-11: GA34]P42330AKR1C3
T99912DI0046Bacterial infection[ICD-11: 1A00-1C4Z]Q16719KYNU
T99912DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q16719KYNU
T43115DI0012Acute myeloid leukaemia[ICD-11: 2A60]P08575PTPRC
T43115DI0414Transplanted organ/tissue[ICD-11: QB63]P08575PTPRC
T13348DI0365Retinopathy[ICD-11: 9B71]P27695APEX1
T13348DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P27695APEX1
T63233DI0153Frontotemporal dementia[ICD-11: 6D83]Q99523SORT1
T61400DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q02127DHODH
T61400DI0275Multiple sclerosis[ICD-11: 8A40]Q02127DHODH
T64205DI0383Skin and skin-structure infection[ICD-11: 1F28-1G0Z]P42224STAT1
T11615DI0054Body-focused behaviour disorder[ICD-11: 6B25]Q9UPY5SLC7A11
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
T97071DI0122Diagnostic imaging[ICD-11: N.A.]Q04609FOLH1
T97071DI0346Prostate cancer[ICD-11: 2C82]Q04609FOLH1
T74937DI0175Heart failure[ICD-11: BD10-BD1Z]P09172DBH
T74937DI0341Post-traumatic stress disorder[ICD-11: 6B40]P09172DBH
T56051DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P09936UCHL1

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