Natural Product: ENC002863

NPs Basic Information

Download MOL File
Name
Aflaquinolone F
Molecular Formula C15H13NO3
IUPAC Name*
(3S,4S)-3,4-dihydroxy-4-phenyl-1,3-dihydroquinolin-2-one
SMILES
C1=CC=C(C=C1)[C@]2([C@@H](C(=O)NC3=CC=CC=C32)O)O
InChI
InChI=1S/C15H13NO3/c17-13-14(18)16-12-9-5-4-8-11(12)15(13,19)10-6-2-1-3-7-10/h1-9,13,17,19H,(H,16,18)/t13-,15+/m1/s1
InChIKey
ICAOEYXCZNNQNW-HIFRSBDPSA-N
Synonyms
Aflaquinolone F; CHEMBL2024583; ZINC84619432
CAS NA
PubChem CID 57381071
ChEMBL ID CHEMBL2024583
*Note: the IUPAC Name was collected from PubChem.
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: 255.27 ALogp: 0.9
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 69.6 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.726

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.01 MDCK Permeability: 0.00002070
Pgp-inhibitor: 0.002 Pgp-substrate: 0.92
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.949 Plasma Protein Binding (PPB): 78.16%
Volume Distribution (VD): 1.81 Fu: 26.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.095 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.088 CYP2C19-substrate: 0.809
CYP2C9-inhibitor: 0.077 CYP2C9-substrate: 0.155
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.145
CYP3A4-inhibitor: 0.065 CYP3A4-substrate: 0.886

ADMET: Excretion

Clearance (CL): 2.298 Half-life (T1/2): 0.617

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.901 AMES Toxicity: 0.932
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.83 Carcinogencity: 0.025
Eye Corrosion: 0.003 Eye Irritation: 0.123
Respiratory Toxicity: 0.693
*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.