Niacinamide



Compound IDCDAMM01365
Common nameNiacinamide
IUPAC namepyridine-3-carboxamide
Molecular formulaC6H6N2O

Experimental data

Retention time14.04
Adduct[2M+NH4]+
Actual mz262.128
Theoretical mz262.13
Error7.34
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score5.6625

Identifiers and class information

Inchi keyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SmilesO=C(N)C=1C=NC=CC1
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)2
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)1
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-1
Molecular weight (mol_MW)122.126
Computed dipole moment(dipole)6.802
Total solvent accessible surface area (SASA)306.248
Hydrophobic component of SASA (FOSA)0
Hydrophilic component of SASA (FISA)139.794
Pie component of the SASA (PISA)166.454
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)457.247
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.101201
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0184715
Globularity descriptor (glob)0.937256
Predicted polarizability in cubic angstroms (QPpolrz)13.093
Predicted hexadecane/gas partition coefficient (QPlogPC16)5.196
Predicted octanol/gas partition coefficient (QPlogPoct)10.423
Predicted water/gas partition coefficient (QPlogPw)9.188
Predicted octanol/water partition coefficient (QPlogPo/w)-0.311
Predicted aqueous solubility (QPlogS)-0.401
Conformation-independent predicted aqueous solubility (CIQPlogS)-0.895
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.341
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)467.984
Predicted brain/blood partition coefficient (QPlogBB)-0.558
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)217.725
Predicted skin permeability, log Kp (QPlogKp)-3.414
PM3 calculated ionization potential (IP(ev))10.075
PM3 calculated electron affinity (EA(eV))0.62
Number of likely metabolic reactions (#metab)3
Prediction of binding to human serum albumin (QPlogKhsa)-0.735
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)72.917
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)66.093
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
P43681CHRNA4Neuronal acetylcholine receptor; alpha4/beta2T70967SEA
Q9NTG7SIRT3NAD-dependent deacetylase sirtuin 3T91959SwissTargetPrediction and SEA
Q8IXJ6SIRT2NAD-dependent deacetylase sirtuin 2T83904SwissTargetPrediction and SEA
P34913EPHX2Epoxide hydrataseT35734SEA
P11509CYP2A6Cytochrome P450 2A6T06455SEA
P15538CYP11B1Cytochrome P450 11B1T84621SEA
P19099CYP11B2Cytochrome P450 11B2T59056SEA
P21980TGM2Protein-glutamine gamma-glutamyltransferaseT05387SEA
Q92769HDAC2Histone deacetylase 2T51191SEA
P23141CES1Acyl coenzyme A:cholesterol acyltransferaseT76369SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
Q6B0I6KDM4DLysine-specific demethylase 4DT17036SEA
P11511CYP19A1Cytochrome P450 19A1T13260SEA
Q9Y4C1KDM3ALysine-specific demethylase 3AT25362SEA
P21731TBXA2RThromboxane A2 receptorT76198SEA
P25105PTAFRPlatelet activating factor receptorT87023SEA
P05093CYP17A1Cytochrome P450 17A1T89041SEA
O96017CHEK2Serine/threonine-protein kinase Chk2T28713SEA
O00311CDC7CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase)T81358SEA
P07333CSF1RMacrophage colony stimulating factor receptorT20333SEA
P49336CDK8Cell division protein kinase 8T10822SEA
P51686CCR9C-C chemokine receptor type 9T97873SEA
P43490NAMPTNicotinamide phosphoribosyltransferaseT54582SEA
P51812RPS6KA3Ribosomal protein S6 kinase alpha 3T03279SEA
P01130LDLRLDL receptorT94692SEA
O95819MAP4K4Mitogen-activated protein kinase kinase kinase kinase 4T71367SEA
P29323EPHB2Ephrin type-B receptor 2T73756SEA
Q16678CYP1B1Cytochrome P450 1B1T92521SEA
P40337VHLVon Hippel-Lindau disease tumor suppressor/Elongin B/Elongin CT80423SEA
P42681TXKTyrosine-protein kinase TXKT32590SEA
Q9Y337KLK5Kallikrein 5T11808SEA
P30532CHRNA5Nicotinic acetylcholine receptor alpha4/beta2/alpha5T00299SEA
P17787CHRNB2Nicotinic acetylcholine receptor alpha2/beta2T82543SEA
O95749GGPS1GeranyltranstransferaseT86528SEA
P24557TBXAS1Thromboxane-A synthaseT78356SEA
P13674P4HA1Prolyl 4-hydroxylasesubunit alpha-1T61729SEA
Q9P0G3KLK14Kallikrein-14T39195SEA
P20813CYP2B6Cytochrome P450 2B6T11793SEA
P49862KLK7Kallikrein-7T79155SEA
Q16637SMN2Survival motor neuron proteinT71907SEA
Q9NR20DYRK4Dual-specificity tyrosine-phosphorylation regulated kinase 4T20542SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T70967DI0029Aneurysm/dissection[ICD-11: BD50]P43681CHRNA4
T70967DI0191Hypertensive crisis[ICD-11: BA03]P43681CHRNA4
T70967DI0196Hypotension[ICD-11: BA20-BA21]P43681CHRNA4
T83904DI0365Retinopathy[ICD-11: 9B71]Q8IXJ6SIRT2
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T06455DI0283Mycosis fungoides[ICD-11: 2B01]P11509CYP2A6
T06455DI0351Psoriasis[ICD-11: EA90]P11509CYP2A6
T84621DI0062Breast cancer[ICD-11: 2C60-2C6Y]P15538CYP11B1
T84621DI0108Cushing syndrome[ICD-11: 5A70]P15538CYP11B1
T59056DI0190Hypertension[ICD-11: BA00-BA04]P19099CYP11B2
T05387DI0092Coeliac disease[ICD-11: DA95]P21980TGM2
T05387DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P21980TGM2
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
T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
T76198DI0102Coronary atherosclerosis[ICD-11: BA52]P21731TBXA2R
T76198DI0121Diabetic foot ulcer[ICD-11: BD54]P21731TBXA2R
T76198DI0287Myocardial infarction[ICD-11: BA41-BA43]P21731TBXA2R
T76198DI0378Sexual dysfunction[ICD-11: HA00-HA01]P21731TBXA2R
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T28713DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O96017CHEK2
T81358DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]O00311CDC7
T81358DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O00311CDC7
T20333DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P07333CSF1R
T10822DI0012Acute myeloid leukaemia[ICD-11: 2A60]P49336CDK8
T10822DI0284Myelodysplastic syndrome[ICD-11: 2A37]P49336CDK8
T97873DI0107Crohn disease[ICD-11: DD70]P51686CCR9
T54582DI0231Leukaemia[ICD-11: 2A60-2B33]P43490NAMPT
T54582DI0241Lymphoma[ICD-11: 2A80-2A86]P43490NAMPT
T54582DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P43490NAMPT
T03279DI0249Mature B-cell leukaemia[ICD-11: 2A82]P51812RPS6KA3
T94692DI0238Lung cancer[ICD-11: 2C25]P01130LDLR
T73756DI0225Kaposi sarcoma[ICD-11: 2B57]P29323EPHB2
T73756DI0252Melanoma[ICD-11: 2C30]P29323EPHB2
T73756DI0326Pancreatic cancer[ICD-11: 2C10]P29323EPHB2
T73756DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P29323EPHB2
T82543DI0301Nicotine use disorder[ICD-11: 6C4A]P17787CHRNB2
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
T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
T61729DI0178Hepatic fibrosis/cirrhosis[ICD-11: DB93]P13674P4HA1
T61729DI0413Transplant rejection[ICD-11: NE84]P13674P4HA1
T71907DI0279Muscular atrophy[ICD-11: 8B61]Q16637SMN2

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