NPs Basic Information

Name
Eutyscoparol G
Molecular Formula C11H10O4
IUPAC Name*
6,8-dihydroxy-3,5-dimethylisochromen-1-one
SMILES
CC1=CC2=C(C(=CC(=C2C(=O)O1)O)O)C
InChI
InChI=1S/C11H10O4/c1-5-3-7-6(2)8(12)4-9(13)10(7)11(14)15-5/h3-4,12-13H,1-2H3
InChIKey
XXZHLDLKDXRSGG-UHFFFAOYSA-N
Synonyms
Eutyscoparol G
CAS NA
PubChem CID 9920707
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 206.19 ALogp: 2.5
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.694

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.792 MDCK Permeability: 0.00001020
Pgp-inhibitor: 0.001 Pgp-substrate: 0.991
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.091
30% Bioavailability (F30%): 0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.031 Plasma Protein Binding (PPB): 93.01%
Volume Distribution (VD): 0.483 Fu: 8.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.98 CYP1A2-substrate: 0.936
CYP2C19-inhibitor: 0.157 CYP2C19-substrate: 0.114
CYP2C9-inhibitor: 0.363 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.465 CYP2D6-substrate: 0.492
CYP3A4-inhibitor: 0.114 CYP3A4-substrate: 0.166

ADMET: Excretion

Clearance (CL): 7.448 Half-life (T1/2): 0.687

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.929 AMES Toxicity: 0.216
Rat Oral Acute Toxicity: 0.114 Maximum Recommended Daily Dose: 0.878
Skin Sensitization: 0.837 Carcinogencity: 0.072
Eye Corrosion: 0.838 Eye Irritation: 0.98
Respiratory Toxicity: 0.284
*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.