Natural Product: ENC001520

NPs Basic Information

Download MOL File
Name
2,5,6,7-tetrahydro-3H-cyclopenta[c]pyridazin-3-one
Molecular Formula C7H8N2O
IUPAC Name*
2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILES
C1CC2=CC(=O)NN=C2C1
InChI
InChI=1S/C7H8N2O/c10-7-4-5-2-1-3-6(5)8-9-7/h4H,1-3H2,(H,9,10)
InChIKey
HZLVYABRXDPPSA-UHFFFAOYSA-N
Synonyms
122001-78-9; 2,5,6,7-tetrahydro-3H-cyclopenta[c]pyridazin-3-one; 6,7-Dihydro-2H-cyclopenta[c]pyridazin-3(5H)-one; 6,7-Dihydro-5H-cyclopenta[c]pyridazin-3-ol; 2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one; 2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one; 2,5,6,7-TETRAHYDRO-CYCLOPENTA[C]PYRIDAZIN-3-ONE; MFCD07757617; 3H-Cyclopenta[c]pyridazin-3-one, 2,5,6,7-tetrahydro-; SCHEMBL20092675; DTXSID40409432; ALBB-028380; ZINC4342676; STK785697; AKOS005621180; AKOS023410365; AS-30198; SY180609; CS-0075473; EN300-60243; F1967-2558; F8888-0981; Z935132918; 2,5,6,7-tetrahydro-3H-cyclopenta[c]pyridazin-3-one(SALTDATA: FREE)
CAS 122001-78-9
PubChem CID 5200288
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazines
        • Subclass: Pyridazines and derivativ
          • Direct Parent: Pyridazinones

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: 136.15 ALogp: -0.1
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 41.5 Aromatic Rings: 2
Heavy Atoms: 10 QED Weighted: 0.569

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.654 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0 Pgp-substrate: 0.449
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.386

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.977 Plasma Protein Binding (PPB): 24.58%
Volume Distribution (VD): 0.953 Fu: 62.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.101 CYP1A2-substrate: 0.831
CYP2C19-inhibitor: 0.081 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.029 CYP2C9-substrate: 0.907
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.765
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.112

ADMET: Excretion

Clearance (CL): 4.599 Half-life (T1/2): 0.649

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.245
Drug-inuced Liver Injury (DILI): 0.654 AMES Toxicity: 0.118
Rat Oral Acute Toxicity: 0.125 Maximum Recommended Daily Dose: 0.595
Skin Sensitization: 0.145 Carcinogencity: 0.261
Eye Corrosion: 0.004 Eye Irritation: 0.617
Respiratory Toxicity: 0.437
*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
ENC000345 0.273 D0E6YQ 0.217
ENC000518 0.245 D05IHU 0.213
ENC000393 0.231 D00EEL 0.208
ENC003872 0.225 D01JMC 0.200
ENC000450 0.225 D00ETS 0.190
ENC000038 0.220 D0V1UW 0.184
ENC000476 0.220 D04KYY 0.184
ENC000753 0.217 D07GRH 0.183
ENC003715 0.216 D0N8DP 0.182
ENC003479 0.212 D00MIN 0.180
*Note: the compound similarity was calculated by RDKIT.