NPs Basic Information

Name
Meyeroguilline B
Molecular Formula C9H7NO4
IUPAC Name*
6-hydroxy-4-methoxyisoindole-1,3-dione
SMILES
COC1=CC(=CC2=C1C(=O)NC2=O)O
InChI
InChI=1S/C9H7NO4/c1-14-6-3-4(11)2-5-7(6)9(13)10-8(5)12/h2-3,11H,1H3,(H,10,12,13)
InChIKey
OGXSYNWDTTWUQO-UHFFFAOYSA-N
Synonyms
Meyeroguilline B
CAS NA
PubChem CID 122214821
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Phthalimides

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: 193.16 ALogp: 0.3
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.899 MDCK Permeability: 0.00000670
Pgp-inhibitor: 0.001 Pgp-substrate: 0.893
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.073
30% Bioavailability (F30%): 0.954

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.992 Plasma Protein Binding (PPB): 35.10%
Volume Distribution (VD): 0.836 Fu: 64.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.68 CYP1A2-substrate: 0.357
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.764
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.283
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.122

ADMET: Excretion

Clearance (CL): 9.179 Half-life (T1/2): 0.855

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.105
Drug-inuced Liver Injury (DILI): 0.58 AMES Toxicity: 0.105
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.093
Skin Sensitization: 0.158 Carcinogencity: 0.025
Eye Corrosion: 0.004 Eye Irritation: 0.642
Respiratory Toxicity: 0.118
*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.