Natural Product: ENC005617

NPs Basic Information

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Name
2-benzylpyrone
Molecular Formula C12H10O2
IUPAC Name*
2-benzylpyran-4-one
SMILES
O=c1ccoc(Cc2ccccc2)c1
InChI
InChI=1S/C12H10O2/c13-11-6-7-14-12(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKey
BOUHFUZGDCMIBB-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: 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: 186.21 ALogp: 2.2
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 30.2 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.721

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.429 MDCK Permeability: 0.00002870
Pgp-inhibitor: 0.001 Pgp-substrate: 0.031
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.97
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.375 Plasma Protein Binding (PPB): 95.38%
Volume Distribution (VD): 1.048 Fu: 1.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.834 CYP1A2-substrate: 0.527
CYP2C19-inhibitor: 0.941 CYP2C19-substrate: 0.192
CYP2C9-inhibitor: 0.745 CYP2C9-substrate: 0.422
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.474
CYP3A4-inhibitor: 0.078 CYP3A4-substrate: 0.605

ADMET: Excretion

Clearance (CL): 10.032 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.071 Human Hepatotoxicity (H-HT): 0.362
Drug-inuced Liver Injury (DILI): 0.849 AMES Toxicity: 0.117
Rat Oral Acute Toxicity: 0.098 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.171 Carcinogencity: 0.676
Eye Corrosion: 0.068 Eye Irritation: 0.966
Respiratory Toxicity: 0.251
*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.