Natural Product: ENC005605

NPs Basic Information

Download MOL File
Name
Bauvaroalterin C
Molecular Formula C15H14O3
IUPAC Name*
1-(3-hydroxy-5-phenylmethoxyphenyl)ethanone
SMILES
CC(=O)c1cc(O)cc(OCc2ccccc2)c1
InChI
InChI=1S/C15H14O3/c1-11(16)13-7-14(17)9-15(8-13)18-10-12-5-3-2-4-6-12/h2-9,17H,10H2,1H3
InChIKey
QFNYESIGGWFJBI-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 242.27 ALogp: 3.2
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.825

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.748 MDCK Permeability: 0.00001780
Pgp-inhibitor: 0.004 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.068

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.283 Plasma Protein Binding (PPB): 96.70%
Volume Distribution (VD): 0.617 Fu: 3.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.989 CYP1A2-substrate: 0.473
CYP2C19-inhibitor: 0.954 CYP2C19-substrate: 0.083
CYP2C9-inhibitor: 0.808 CYP2C9-substrate: 0.901
CYP2D6-inhibitor: 0.618 CYP2D6-substrate: 0.681
CYP3A4-inhibitor: 0.173 CYP3A4-substrate: 0.202

ADMET: Excretion

Clearance (CL): 10.745 Half-life (T1/2): 0.823

ADMET: Toxicity

hERG Blockers: 0.185 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.734 AMES Toxicity: 0.037
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.067
Skin Sensitization: 0.516 Carcinogencity: 0.454
Eye Corrosion: 0.068 Eye Irritation: 0.978
Respiratory Toxicity: 0.051
*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.