Natural Product: ENC005445

NPs Basic Information

Download MOL File
Name
6-hydroxy-3-methoxyviridicatin
Molecular Formula C16H13NO3
IUPAC Name*
6-hydroxy-3-methoxy-4-phenyl-1H-quinolin-2-one
SMILES
COc1c(-c2ccccc2)c2cc(O)ccc2[nH]c1=O
InChI
InChI=1S/C16H13NO3/c1-20-15-14(10-5-3-2-4-6-10)12-9-11(18)7-8-13(12)17-16(15)19/h2-9,18H,1H3,(H,17,19)
InChIKey
ZXMACGSGNRFNQO-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Phenylquinolines
          • Direct Parent: Phenylquinolines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 267.28 ALogp: 2.9
HBD: 2 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 62.3 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.744

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.953 MDCK Permeability: 0.00001510
Pgp-inhibitor: 0.003 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.108 Plasma Protein Binding (PPB): 95.82%
Volume Distribution (VD): 0.449 Fu: 1.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.975 CYP1A2-substrate: 0.756
CYP2C19-inhibitor: 0.685 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.42 CYP2C9-substrate: 0.904
CYP2D6-inhibitor: 0.426 CYP2D6-substrate: 0.599
CYP3A4-inhibitor: 0.682 CYP3A4-substrate: 0.21

ADMET: Excretion

Clearance (CL): 6.165 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.126 Human Hepatotoxicity (H-HT): 0.053
Drug-inuced Liver Injury (DILI): 0.964 AMES Toxicity: 0.668
Rat Oral Acute Toxicity: 0.059 Maximum Recommended Daily Dose: 0.149
Skin Sensitization: 0.285 Carcinogencity: 0.371
Eye Corrosion: 0.004 Eye Irritation: 0.655
Respiratory Toxicity: 0.82
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.