Natural Product: ENC002825

NPs Basic Information

Download MOL File
Name
4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
Molecular Formula C10H13NO4
IUPAC Name*
4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
SMILES
CC(C)(CC1=CC(=O)C(=CC(=O)N1)O)O
InChI
InChI=1S/C10H13NO4/c1-10(2,15)5-6-3-7(12)8(13)4-9(14)11-6/h3-4,15H,5H2,1-2H3,(H,11,14)(H,12,13)
InChIKey
XIZXAOCEYPTCMX-UHFFFAOYSA-N
Synonyms
Pestalactam B; 4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
CAS NA
PubChem CID 54749584
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azepines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azepines

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: 211.21 ALogp: -0.5
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 86.6 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.952 MDCK Permeability: 0.00001190
Pgp-inhibitor: 0 Pgp-substrate: 0.029
Human Intestinal Absorption (HIA): 0.253 20% Bioavailability (F20%): 0.034
30% Bioavailability (F30%): 0.05

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.1 Plasma Protein Binding (PPB): 25.98%
Volume Distribution (VD): 0.571 Fu: 62.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.144
CYP2C19-inhibitor: 0.056 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.017 CYP2C9-substrate: 0.947
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.466
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.125

ADMET: Excretion

Clearance (CL): 4.837 Half-life (T1/2): 0.414

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.127
Drug-inuced Liver Injury (DILI): 0.729 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.11 Carcinogencity: 0.026
Eye Corrosion: 0.004 Eye Irritation: 0.186
Respiratory Toxicity: 0.418
*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.