NPs Basic Information

Name
pleospyrone E
Molecular Formula C14H8O4
IUPAC Name*
1,8-dihydroxyanthracene-9,10-dione
SMILES
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChI
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H
InChIKey
QBPFLULOKWLNNW-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: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Anthraquinones

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: 240.21 ALogp: 1.9
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.633

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.917 MDCK Permeability: 0.00001410
Pgp-inhibitor: 0.066 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.097
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.226 Plasma Protein Binding (PPB): 99.38%
Volume Distribution (VD): 0.506 Fu: 1.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.962 CYP1A2-substrate: 0.118
CYP2C19-inhibitor: 0.247 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.633 CYP2C9-substrate: 0.592
CYP2D6-inhibitor: 0.584 CYP2D6-substrate: 0.247
CYP3A4-inhibitor: 0.663 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 6.638 Half-life (T1/2): 0.141

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.95 AMES Toxicity: 0.883
Rat Oral Acute Toxicity: 0.25 Maximum Recommended Daily Dose: 0.08
Skin Sensitization: 0.585 Carcinogencity: 0.933
Eye Corrosion: 0.008 Eye Irritation: 0.989
Respiratory Toxicity: 0.05
*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.