Natural Product: ENC003644

NPs Basic Information

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Name
Peniphenone
Molecular Formula C14H10O6
IUPAC Name*
2-(2,6-dihydroxybenzoyl)-3-hydroxybenzoic acid
SMILES
C1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O
InChI
InChI=1S/C14H10O6/c15-8-4-1-3-7(14(19)20)11(8)13(18)12-9(16)5-2-6-10(12)17/h1-6,15-17H,(H,19,20)
InChIKey
NIEOVCLPEHLZFT-UHFFFAOYSA-N
Synonyms
Peniphenone
CAS NA
PubChem CID 139585066
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 274.22 ALogp: 2.3
HBD: 4 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.638

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.623 MDCK Permeability: 0.00000709
Pgp-inhibitor: 0.002 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.232 20% Bioavailability (F20%): 0.903
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.164 Plasma Protein Binding (PPB): 99.41%
Volume Distribution (VD): 0.348 Fu: 1.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.483 CYP1A2-substrate: 0.068
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.041
CYP2C9-inhibitor: 0.575 CYP2C9-substrate: 0.131
CYP2D6-inhibitor: 0.402 CYP2D6-substrate: 0.127
CYP3A4-inhibitor: 0.141 CYP3A4-substrate: 0.078

ADMET: Excretion

Clearance (CL): 3.946 Half-life (T1/2): 0.858

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.172
Drug-inuced Liver Injury (DILI): 0.986 AMES Toxicity: 0.904
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.005
Skin Sensitization: 0.725 Carcinogencity: 0.648
Eye Corrosion: 0.005 Eye Irritation: 0.966
Respiratory Toxicity: 0.221
*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.