NPs Basic Information

Name
2-hydroxy-8-methoxy-6-methyl-9-oxo-xanthene-1-carboxylic Acid
Molecular Formula C16H12O6
IUPAC Name*
2-hydroxy-8-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(O2)C=CC(=C3C(=O)O)O
InChI
InChI=1S/C16H12O6/c1-7-5-10(21-2)13-11(6-7)22-9-4-3-8(17)12(16(19)20)14(9)15(13)18/h3-6,17H,1-2H3,(H,19,20)
InChIKey
BQOVQGSBHRLTFG-UHFFFAOYSA-N
Synonyms
CHEMBL592384; 2-hydroxy-6-methyl-8-methoxy-9-oxo-9h-xanthene-1-carboxylic acid; 2-hydroxy-8-methoxy-6-methyl-9-oxo-xanthene-1-carboxylic Acid; BDBM50339594; 2-hydroxy-8-methoxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid
CAS NA
PubChem CID 11438030
ChEMBL ID CHEMBL592384
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 300.26 ALogp: 3.0
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.885 MDCK Permeability: 0.00000709
Pgp-inhibitor: 0.001 Pgp-substrate: 0.778
Human Intestinal Absorption (HIA): 0.041 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.658

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 86.05%
Volume Distribution (VD): 0.726 Fu: 11.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.343 CYP1A2-substrate: 0.931
CYP2C19-inhibitor: 0.069 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.512 CYP2C9-substrate: 0.265
CYP2D6-inhibitor: 0.457 CYP2D6-substrate: 0.15
CYP3A4-inhibitor: 0.072 CYP3A4-substrate: 0.057

ADMET: Excretion

Clearance (CL): 1.308 Half-life (T1/2): 0.831

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.112
Drug-inuced Liver Injury (DILI): 0.988 AMES Toxicity: 0.221
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.105
Skin Sensitization: 0.522 Carcinogencity: 0.11
Eye Corrosion: 0.018 Eye Irritation: 0.945
Respiratory Toxicity: 0.497
*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.