NPs Basic Information

Name
Nicotinamide
Molecular Formula C6H6N2O
IUPAC Name*
pyridine-3-carboxamide
SMILES
C1=CC(=CN=C1)C(=O)N
InChI
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey
DFPAKSUCGFBDDF-UHFFFAOYSA-N
Synonyms
nicotinamide; niacinamide; 98-92-0; 3-Pyridinecarboxamide; pyridine-3-carboxamide; Nicotinic acid amide; vitamin PP; Papulex; Aminicotin; Amixicotyn; Nicobion; Nicotylamide; Nikotinamid; Savacotyl; Benicot; Dipegyl; Endobion; Hansamid; Pelmine; Nicotinic amide; Delonin amide; Pelonin amide; Vi-Nicotyl; Austrovit PP; Inovitan PP; Nicosylamide; Nicotilamide; Nicotililamido; Amnicotin; Niacevit; Nicamina; Nicamindon; Nicofort; Nicomidol; Nicotamide; Nicovitina; Nicovitol; Nicozymin; Niocinamide; Niozymin; Niamide; Nicasir; Nicogen; Nicota; Nicotol; Nicovit; Niko-tamin; 3-Carbamoylpyridine; Nicotine acid amide; Nandervit-N; Pyridine-3-carboxylic acid amide; Vitamin B; Niavit PP; Nicotinamidum; Nicosan 2; Nicotine amide; beta-Pyridinecarboxamide; Nikotinsaeureamid; Nicotylamidum; Mediatric; Nicotinsaureamid; Pyridine, 3-carbamoyl-; 3-Pyridinecarboxylic acid amide; m-(Aminocarbonyl)pyridine; Acid amide; Factor pp; Nicotinamida; Nicovel; Vitamin B (VAN); Pelmin; Amid kyseliny nikotinove; Witamina PP; PP-Faktor; Amide PP; Nicotinsaureamid [German]; Nikotinsaeureamid [German]; Amid kyseliny nikotinove [Czech]; Nicotinamidum [INN-Latin]; Nicotinamida [INN-Spanish]; NAM; Niacinamid; Nictoamide; CCRIS 1901; Dipigyl; HSDB 1237; Vi-noctyl; 3-(aminocarbonyl)pyridine; AI3-02906; NSC 13128; b-Pyridinecarboxamide; Niacinamide [USP]; Nicotinamide [INN]; MFCD00006395; NSC-13128; NSC-27452; .beta.-Pyridinecarboxamide; Nicotinamide (Vitamin B3); CHEMBL1140; MLS000069714; CHEBI:17154; 25X51I8RD4; NSC13128; Niacinamide (USP); NCGC00093354-03; NCGC00093354-05; SMR000058212; Nicotinamide 10 microg/mL in Acetonitrile; DSSTox_CID_929; Niacinamide;Nicotinic acid amide;Vitamin B3; WLN: T6NJ CVZ; DSSTox_RID_75873; DSSTox_GSID_20929; Niacinamide [USAN]; Enduramide; CAS-98-92-0; B3, Vitamin; Vitamin B 3; B 3, Vitamin; 3 Pyridinecarboxamide; SR-01000721872; Nicotinsaureamid Jenapharm; EINECS 202-713-4; Jenapharm, Nicotinsaureamid; Niacotinamide; Nicotinamid; nicotin-amide; UNII-25X51I8RD4; Nicotinsaeureamid; 3-Amidopyridine; DEA No. 1405; Nicotinamide,(S); Vitamin B3 amide; 3-yridinecarboxamide; Mediatric (Salt/Mix); niacin - Vitamin B3; 1yc5; Opera_ID_775; Niacin (as niacinamide); NIACINAMIDE [II]; Niacinamide(Vitamin B3); NIACINAMIDE [FCC]; NICOTINAMIDE [MI]; NIACINAMIDE [HSDB]; NIACINAMIDE [INCI]; NICOTINAMIDE [JAN]; bmse000281; MolMap_000061; EC 202-713-4; NIACINAMIDE [VANDF]; SCHEMBL2926; Nicotinamide (JP17/INN); NICOTINAMIDUM [HPUS]; NIACINAMIDE [USP-RS]; NICOTINAMIDE [MART.]; MLS001424246; NICOTINAMIDE [WHO-DD]; NICOTINAMIDE [WHO-IP]; Nicotinamide-(amide-[15N]); SCHEMBL6278767; SGCUT00176; ZINC5878; TPN COMPONENT NIACINAMIDE; DTXSID2020929; SCHEMBL19978192; BDBM27507; NIACINAMIDE [ORANGE BOOK]; Nicotinamide, niacin, vitamin B3; HMS2052M21; HMS2090B05; HMS2093H03; HMS2236J03; HMS3370F21; HMS3394M21; HMS3655M20; HMS3713B22; HMS3884A16; NICOTINAMIDE [EP IMPURITY]; Pharmakon1600-01505397; NIACINAMIDE [USP MONOGRAPH]; NICOTINAMIDE [EP MONOGRAPH]; BCP07322; HY-B0150; NIACINAMIDE COMPONENT OF TPN; NSC27452; to_000073; Nicotinamide 1.0 mg/ml in Methanol; Nicotinamide, >=98.5% (HPLC); Nicotinamide, >=99.5% (HPLC); Tox21_111202; Tox21_201716; Tox21_302776; NICOTINAMIDUM [WHO-IP LATIN]; NSC759115; s1899; STL163867; AKOS005715850; Tox21_111202_1; CCG-101149; CS-1968; DB02701; NC00399; NSC-759115; SB74497; Nicotinamide, >=98% (HPLC), powder; NCGC00093354-04; NCGC00093354-06; NCGC00093354-09; NCGC00256432-01; NCGC00259265-01; NIACIN (AS NIACINAMIDE) [VANDF]; AS-13845; BN166252; Nicotinamide, puriss., 99.0-101.0%; SY024804; Nicotinamide, tested according to Ph.Eur.; SBI-0206826.P001; DB-057754; FT-0631517; FT-0672696; FT-0773644; N0078; SW197779-3; EN300-15612; Niacinamide, meets USP testing specifications; C00153; D00036; Nicotinamide (Niacinamide), analytical standard; AB00373895-13; AB00373895_15; AB00373895_16; Nicotinamide, Vetec(TM) reagent grade, >=98%; A845925; AC-907/25014114; Q192423; Q-201470; SR-01000721872-3; SR-01000721872-4; SR-01000721872-5; Z33546463; F2173-0513; Niacinamide;Nicotinic acid amide;Vitamin B3; Vitamin PP; Nicotinamide, British Pharmacopoeia (BP) Reference Standard; A186B02E-6C70-4E54-9739-79398D439AAA; Nicotinamide, European Pharmacopoeia (EP) Reference Standard; Niacinamide, United States Pharmacopeia (USP) Reference Standard; Niacinamide, Pharmaceutical Secondary Standard; Certified Reference Material; Nicotinamide, BioReagent, suitable for cell culture, suitable for insect cell culture
CAS 98-92-0
PubChem CID 936
ChEMBL ID CHEMBL1140
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyridines and derivatives
        • Subclass: Pyridinecarboxylic acids
          • Direct Parent: Nicotinamides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 122.12 ALogp: -0.4
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 56.0 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.31 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0 Pgp-substrate: 0.15
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.012

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.876 Plasma Protein Binding (PPB): 22.02%
Volume Distribution (VD): 1.175 Fu: 82.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.31 CYP1A2-substrate: 0.756
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.071
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.208
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.31
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 7.91 Half-life (T1/2): 0.308

ADMET: Toxicity

hERG Blockers: 0.069 Human Hepatotoxicity (H-HT): 0.059
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.3 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.543 Carcinogencity: 0.306
Eye Corrosion: 0.006 Eye Irritation: 0.961
Respiratory Toxicity: 0.072
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000076 0.471 D06NVJ 0.667
ENC001049 0.444 D0XF8W 0.429
ENC000485 0.429 D0O2SR 0.426
ENC002450 0.405 D0Q9JT 0.377
ENC001516 0.386 D09XQF 0.359
ENC000665 0.368 D0TY5N 0.319
ENC000108 0.333 D0X9RY 0.316
ENC001450 0.319 D05QIM 0.304
ENC000192 0.316 D08YIN 0.286
ENC000056 0.316 D0PA5S 0.278
*Note: the compound similarity was calculated by RDKIT.