Natural Product: ENC003550

NPs Basic Information

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Name
Meyeroguilline D
Molecular Formula C10H11NO4
IUPAC Name*
4,6-dihydroxy-2-(2-hydroxyethyl)-3H-isoindol-1-one
SMILES
C1C2=C(C=C(C=C2O)O)C(=O)N1CCO
InChI
InChI=1S/C10H11NO4/c12-2-1-11-5-8-7(10(11)15)3-6(13)4-9(8)14/h3-4,12-14H,1-2,5H2
InChIKey
BWNNSNNNURILRN-UHFFFAOYSA-N
Synonyms
Meyeroguilline D; CHEMBL4099125
CAS NA
PubChem CID 137660688
ChEMBL ID CHEMBL4099125
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 209.2 ALogp: -0.4
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 81.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.159 MDCK Permeability: 0.00000804
Pgp-inhibitor: 0.002 Pgp-substrate: 0.097
Human Intestinal Absorption (HIA): 0.752 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.071 Plasma Protein Binding (PPB): 39.72%
Volume Distribution (VD): 1.11 Fu: 65.56%

ADMET: Metabolism

CYP1A2-inhibitor: 0.088 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.656
CYP2D6-inhibitor: 0.027 CYP2D6-substrate: 0.321
CYP3A4-inhibitor: 0.027 CYP3A4-substrate: 0.075

ADMET: Excretion

Clearance (CL): 9.119 Half-life (T1/2): 0.919

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.142
Drug-inuced Liver Injury (DILI): 0.151 AMES Toxicity: 0.083
Rat Oral Acute Toxicity: 0.005 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.426 Carcinogencity: 0.024
Eye Corrosion: 0.005 Eye Irritation: 0.074
Respiratory Toxicity: 0.062
*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.