Natural Product: ENC001225

NPs Basic Information

Download MOL File
Name
4-Amino-1,2,5-oxadiazole-3-carbohydrazide
Molecular Formula C3H5N5O2
IUPAC Name*
4-amino-1,2,5-oxadiazole-3-carbohydrazide
SMILES
C1(=NON=C1N)C(=O)NN
InChI
InChI=1S/C3H5N5O2/c4-2-1(3(9)6-5)7-10-8-2/h5H2,(H2,4,8)(H,6,9)
InChIKey
ASQCREDXLDLPDJ-UHFFFAOYSA-N
Synonyms
4-Amino-1,2,5-oxadiazole-3-carbohydrazide; 246048-72-6; 4-Amino-1,2,5-oxadiazol-3-carbohydrazide; 1,2,5-Oxadiazole-3-carboxylic acid, 4-amino-, hydrazide; Oprea1_397873; 3-aminofurazan-4-carbohydrazide; SCHEMBL18249667; DTXSID60337480; ALBB-010461; ZINC3882149; Furazan-3-carbohydrazide, 4-amino-; BBL028722; MFCD00508456; STK744321; AKOS000297342; VS-08927; CS-0240225; 4-Amino-1,2,5-oxadiazole-3-carbohydrazide #; EN300-226881
CAS 246048-72-6
PubChem CID 543041
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Imidolactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Imidolactams

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: 143.1 ALogp: -1.2
HBD: 3 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 120.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.512 MDCK Permeability: 0.00000608
Pgp-inhibitor: 0.002 Pgp-substrate: 0.175
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.983 Plasma Protein Binding (PPB): 10.99%
Volume Distribution (VD): 0.836 Fu: 75.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.58 CYP1A2-substrate: 0.328
CYP2C19-inhibitor: 0.259 CYP2C19-substrate: 0.064
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.099
CYP2D6-inhibitor: 0.119 CYP2D6-substrate: 0.11
CYP3A4-inhibitor: 0.063 CYP3A4-substrate: 0.15

ADMET: Excretion

Clearance (CL): 3.35 Half-life (T1/2): 0.891

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.981
Drug-inuced Liver Injury (DILI): 0.99 AMES Toxicity: 0.727
Rat Oral Acute Toxicity: 0.735 Maximum Recommended Daily Dose: 0.09
Skin Sensitization: 0.837 Carcinogencity: 0.965
Eye Corrosion: 0.098 Eye Irritation: 0.965
Respiratory Toxicity: 0.986
*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
ENC000067 0.167 D09XQF 0.250
ENC000352 0.167 D0I0RJ 0.222
ENC000650 0.163 D0E1SW 0.173
ENC003710 0.145 D02XBW 0.167
ENC000111 0.143 D0C8EU 0.161
ENC000103 0.143 D06OAV 0.158
ENC000011 0.143 D0XF8W 0.156
ENC001108 0.143 D07CWD 0.152
ENC000467 0.140 D0I2VK 0.152
ENC000303 0.140 D01BQK 0.152
*Note: the compound similarity was calculated by RDKIT.