Natural Product: ENC000059

NPs Basic Information

Download MOL File
Name
Pyrazole
Molecular Formula C3H4N2
IUPAC Name*
1H-pyrazole
SMILES
C1=CNN=C1
InChI
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
InChIKey
WTKZEGDFNFYCGP-UHFFFAOYSA-N
Synonyms
pyrazole; 1H-Pyrazole; 288-13-1; 1,2-diazole; 1H-pyrazol; Pyrazol; 3QD5KJZ7ZJ; CHEBI:17241; NSC45410; NSC-45410; 105809-46-9; Hpz; EINECS 206-017-1; UNII-3QD5KJZ7ZJ; MFCD00005234; NSC 45410; AI3-60151; Pyrazole-; 3-pyrazole; 1-h-pyrazole; Pyrazole, 98%; PYRAZOLE [MI]; WLN: T5MNJ; EC 206-017-1; CHEMBL15967; AMY795; DTXSID2059774; ZINC895257; ACT08445; BCP26863; STR00103; BDBM50390969; s3093; STK400566; AKOS000121045; Pyrazole, purum, >=98.0% (GC); CS-W008829; DB02757; BP-12835; HY-76228; NCI60_004054; Pyrazole, Vetec(TM) reagent grade, 98%; FT-0658357; P0546; EN300-21658; C00481; D78528; P-8110; 288P131; AC-907/25014006; Q408908; F2190-0642; Z104507728
CAS 288-13-1
PubChem CID 1048
ChEMBL ID CHEMBL15967
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azoles
        • Subclass: Pyrazoles
          • Direct Parent: Pyrazoles

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: 68.08 ALogp: 0.3
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 28.7 Aromatic Rings: 1
Heavy Atoms: 5 QED Weighted: 0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.284 MDCK Permeability: 0.00002650
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.039

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.896 Plasma Protein Binding (PPB): 5.42%
Volume Distribution (VD): 0.911 Fu: 88.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.062 CYP1A2-substrate: 0.614
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.164
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.865
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.479
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.118

ADMET: Excretion

Clearance (CL): 10.271 Half-life (T1/2): 0.826

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.155
Drug-inuced Liver Injury (DILI): 0.951 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.047
Skin Sensitization: 0.537 Carcinogencity: 0.086
Eye Corrosion: 0.018 Eye Irritation: 0.989
Respiratory Toxicity: 0.211
*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
ENC000322 0.250 D02NJA 0.231
ENC000440 0.231 D01OUE 0.188
ENC000439 0.194 D06NVJ 0.176
ENC000056 0.176 D08YIN 0.167
ENC000485 0.176 D0F5ZM 0.163
ENC000048 0.176 D0XF8W 0.143
ENC000041 0.167 D05QIM 0.136
ENC000240 0.156 D0S4BR 0.133
ENC001061 0.156 D03RZV 0.133
ENC000663 0.149 D06AEB 0.133
*Note: the compound similarity was calculated by RDKIT.