Natural Product: ENC002321

NPs Basic Information

Download MOL File
Name
5,6-Dihydro-4-methoxy-2H-pyran-2-one
Molecular Formula C6H8O3
IUPAC Name*
4-methoxy-2,3-dihydropyran-6-one
SMILES
COC1=CC(=O)OCC1
InChI
InChI=1S/C6H8O3/c1-8-5-2-3-9-6(7)4-5/h4H,2-3H2,1H3
InChIKey
MEZHTUKDGVTUCD-UHFFFAOYSA-N
Synonyms
5,6-Dihydro-4-methoxy-2H-pyran-2-one; 83920-64-3; 4-methoxy-5,6-dihydro-2H-pyran-2-one; SCHEMBL8519835; CHEBI:173478; DTXSID501288933; 4-methoxy-2,3-dihydropyran-6-one; 2H-Pyran-2-one,5,6-dihydro-4-methoxy-(9CI)
CAS 83920-64-3
PubChem CID 15086343
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Dihydropyranones

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: 128.13 ALogp: 0.4
HBD: 0 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.412 MDCK Permeability: 0.00007250
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.935
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.987 Plasma Protein Binding (PPB): 27.91%
Volume Distribution (VD): 0.548 Fu: 73.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.788 CYP1A2-substrate: 0.614
CYP2C19-inhibitor: 0.521 CYP2C19-substrate: 0.812
CYP2C9-inhibitor: 0.099 CYP2C9-substrate: 0.286
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.405
CYP3A4-inhibitor: 0.027 CYP3A4-substrate: 0.287

ADMET: Excretion

Clearance (CL): 8.027 Half-life (T1/2): 0.858

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.85
Drug-inuced Liver Injury (DILI): 0.082 AMES Toxicity: 0.627
Rat Oral Acute Toxicity: 0.069 Maximum Recommended Daily Dose: 0.45
Skin Sensitization: 0.95 Carcinogencity: 0.674
Eye Corrosion: 0.935 Eye Irritation: 0.986
Respiratory Toxicity: 0.404
*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.