Natural Product: ENC000585

NPs Basic Information

Download MOL File
Name
1-Acetyl-2-picolinoylhydrazine
Molecular Formula C8H9N3O2
IUPAC Name*
N'-acetylpyridine-2-carbohydrazide
SMILES
CC(=O)NNC(=O)C1=CC=CC=N1
InChI
InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-4-2-3-5-9-7/h2-5H,1H3,(H,10,12)(H,11,13)
InChIKey
FDJAMXYLIRPRIS-UHFFFAOYSA-N
Synonyms
Azapicyl; 1-Acetyl-2-picolinoylhydrazine; N'-acetylpyridine-2-carbohydrazide; 17433-31-7; 2-Pyridinecarboxylic acid, 2-acetylhydrazide; Hydrazine, 1-acetyl-2-picolinoyl-; 1-Acetyl-2-picolinolhydrazine; NSC 68626; NSC-68626; NCI-C04739; N-Acetyl-N'-isonicotinyl hydrazide; P-2292; 1-ACETYL-2-PICOLINOYL HYDRAZINE; 186TH42ZNH; 1-Acetyl-2-(.alpha.-picolinoyl)hydrazine; N'-Acetylpicolinohydrazid; CCRIS 5882; BRN 0392704; NCIOpen2_000563; UNII-186TH42ZNH; ZINC980; CHEMBL475125; DTXSID2024408; N-acetyl-N'-(2-pyridoyl)hydrazine; NSC68626; CCG-55199; STK092045; N'-Acetyl-2-pyridinecarbohydrazide #; AKOS005394909; SR-01000644238-1; PYRIDINE-2-CARBOXYLIC ACID N'-ACETYL-HYDRAZIDE
CAS 17433-31-7
PubChem CID 28545
ChEMBL ID CHEMBL475125
*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: Pyridinecarboxylic acids

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: 179.18 ALogp: -0.6
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 71.1 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.608

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.366 MDCK Permeability: 0.00001750
Pgp-inhibitor: 0 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.999 Plasma Protein Binding (PPB): 18.21%
Volume Distribution (VD): 0.579 Fu: 75.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.134
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.22
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.089
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.14

ADMET: Excretion

Clearance (CL): 4.491 Half-life (T1/2): 0.653

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.738
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.063
Rat Oral Acute Toxicity: 0.118 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.286 Carcinogencity: 0.342
Eye Corrosion: 0.004 Eye Irritation: 0.85
Respiratory Toxicity: 0.054
*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
ENC000485 0.488 D0GY5Z 0.315
ENC000056 0.488 D0I2VK 0.308
ENC000717 0.328 D05OFX 0.303
ENC000073 0.315 D0G2MH 0.293
ENC004871 0.306 D08EBN 0.288
ENC001012 0.300 D07ONP 0.286
ENC000192 0.298 D0I6IB 0.276
ENC000693 0.296 D02AQY 0.276
ENC000391 0.286 D0SH3I 0.267
ENC001033 0.286 D00IBN 0.266
*Note: the compound similarity was calculated by RDKIT.