NPs Basic Information

Name
1,3,5,6-Tetrahydroxy-8-methylxanthone
Molecular Formula C14H10O6
IUPAC Name*
3,4,6,8-tetrahydroxy-1-methylxanthen-9-one
SMILES
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI
InChI=1S/C14H10O6/c1-5-2-8(17)12(18)14-10(5)13(19)11-7(16)3-6(15)4-9(11)20-14/h2-4,15-18H,1H3
InChIKey
REMPMEBGVJJOHV-UHFFFAOYSA-N
Synonyms
1,3,5,6-tetrahydroxy-8-methylxanthone; CHEMBL465184
CAS NA
PubChem CID 10401107
ChEMBL ID CHEMBL465184
*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: 274.22 ALogp: 2.5
HBD: 4 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.37

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.105 MDCK Permeability: 0.00000591
Pgp-inhibitor: 0.002 Pgp-substrate: 0.068
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.065
30% Bioavailability (F30%): 0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 94.33%
Volume Distribution (VD): 0.696 Fu: 11.12%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.765
CYP2C19-inhibitor: 0.048 CYP2C19-substrate: 0.053
CYP2C9-inhibitor: 0.579 CYP2C9-substrate: 0.766
CYP2D6-inhibitor: 0.283 CYP2D6-substrate: 0.203
CYP3A4-inhibitor: 0.129 CYP3A4-substrate: 0.061

ADMET: Excretion

Clearance (CL): 7.238 Half-life (T1/2): 0.915

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.077
Drug-inuced Liver Injury (DILI): 0.975 AMES Toxicity: 0.55
Rat Oral Acute Toxicity: 0.098 Maximum Recommended Daily Dose: 0.905
Skin Sensitization: 0.92 Carcinogencity: 0.042
Eye Corrosion: 0.121 Eye Irritation: 0.937
Respiratory Toxicity: 0.171
*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.