Natural Product: ENC002479

NPs Basic Information

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Name
2-Oxo-4-methoxy-2H-pyran 6-propionic acid
Molecular Formula C9H10O5
IUPAC Name*
3-(4-methoxy-6-oxopyran-2-yl)propanoic acid
SMILES
COC1=CC(=O)OC(=C1)CCC(=O)O
InChI
InChI=1S/C9H10O5/c1-13-7-4-6(2-3-8(10)11)14-9(12)5-7/h4-5H,2-3H2,1H3,(H,10,11)
InChIKey
ANMIXQYGZDPTLJ-UHFFFAOYSA-N
Synonyms
CHEMBL2331727; ACon1_001779; BDBM50428357; NCGC00180151-01; 2-Oxo-4-methoxy-2H-pyran 6-propionic acid; 3-(4-methoxy-2-oxo-2H-pyran-6-yl)-propanoic acid; BRD-K96439574-001-01-4
CAS NA
PubChem CID 24123426
ChEMBL ID CHEMBL2331727
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 198.17 ALogp: 0.2
HBD: 1 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.782

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.746 MDCK Permeability: 0.00030779
Pgp-inhibitor: 0 Pgp-substrate: 0.493
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 0.199
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.208 Plasma Protein Binding (PPB): 71.55%
Volume Distribution (VD): 0.25 Fu: 27.44%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.769
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.94
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.593
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.063

ADMET: Excretion

Clearance (CL): 8.532 Half-life (T1/2): 0.821

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.335
Drug-inuced Liver Injury (DILI): 0.537 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.042 Maximum Recommended Daily Dose: 0.347
Skin Sensitization: 0.169 Carcinogencity: 0.151
Eye Corrosion: 0.76 Eye Irritation: 0.862
Respiratory Toxicity: 0.031
*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.