NPs Basic Information

Name
1(2H)-Isoquinolinone, 4-methoxy-
Molecular Formula C10H9NO2
IUPAC Name*
4-methoxy-2H-isoquinolin-1-one
SMILES
COC1=CNC(=O)C2=CC=CC=C21
InChI
InChI=1S/C10H9NO2/c1-13-9-6-11-10(12)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,11,12)
InChIKey
ITVVDKFBWYVGPV-UHFFFAOYSA-N
Synonyms
4-methoxy-2h-isoquinolin-1-one; 31053-32-4; 1(2H)-Isoquinolinone, 4-methoxy-; SCHEMBL1536514; SCHEMBL12054562; 4-Methoxyisoquinolin-1(2H)-one; 4-Methoxyisoquinoline-1(2H)-one; 4-methoxyisoquinolin-1(2 h )-one; ZINC31161843; CS-0530861; J3.632.348E; NCGC00385853-01!4-methoxy-2H-isoquinolin-1-one
CAS NA
PubChem CID 21821105
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoquinolines and derivat
        • Subclass: Isoquinolones and derivat
          • Direct Parent: Isoquinolones and derivat

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: 175.18 ALogp: 1.0
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 38.3 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.72

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.618 MDCK Permeability: 0.00001500
Pgp-inhibitor: 0.001 Pgp-substrate: 0.836
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.161

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.477 Plasma Protein Binding (PPB): 48.88%
Volume Distribution (VD): 0.6 Fu: 32.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.969 CYP1A2-substrate: 0.934
CYP2C19-inhibitor: 0.503 CYP2C19-substrate: 0.557
CYP2C9-inhibitor: 0.112 CYP2C9-substrate: 0.856
CYP2D6-inhibitor: 0.072 CYP2D6-substrate: 0.708
CYP3A4-inhibitor: 0.111 CYP3A4-substrate: 0.206

ADMET: Excretion

Clearance (CL): 8.89 Half-life (T1/2): 0.84

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.623
Drug-inuced Liver Injury (DILI): 0.927 AMES Toxicity: 0.407
Rat Oral Acute Toxicity: 0.908 Maximum Recommended Daily Dose: 0.038
Skin Sensitization: 0.616 Carcinogencity: 0.261
Eye Corrosion: 0.061 Eye Irritation: 0.972
Respiratory Toxicity: 0.577
*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
ENC001345 0.451 D05EJG 0.339
ENC003482 0.424 D03GET 0.327
ENC000033 0.409 D09KGQ 0.324
ENC000341 0.408 D08CCE 0.311
ENC001448 0.407 D0R6TI 0.305
ENC001367 0.396 D0QS1U 0.305
ENC005757 0.392 D0L1WV 0.303
ENC000042 0.385 D09WKB 0.300
ENC002809 0.377 D06DLI 0.298
ENC001109 0.373 D05EPM 0.295
*Note: the compound similarity was calculated by RDKIT.