Natural Product: ENC001229

NPs Basic Information

Download MOL File
Name
7-Oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
Molecular Formula C6H8N2O3
IUPAC Name*
7-oxa-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILES
C1COCC12C(=O)NC(=O)N2
InChI
InChI=1S/C6H8N2O3/c9-4-6(1-2-11-3-6)8-5(10)7-4/h1-3H2,(H2,7,8,9,10)
InChIKey
RRVLAJRWWLRJRR-UHFFFAOYSA-N
Synonyms
7-Oxa-1,3-diazaspiro[4.4]nonane-2,4-dione; 81866-98-0; Spiro[tetrahydrofuran-3,5'-hydantoin]; SCHEMBL11266425; AKOS012639867; CS-0224297; EN300-118749; F78552; 7-Oxa-1,3-diazaspiro[4.4]nonane-2,4-dione #; F2147-9789; Z1124554843
CAS NA
PubChem CID 543670
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azolidines
        • Subclass: Imidazolidines
          • Direct Parent: Hydantoins

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: 156.14 ALogp: -1.2
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 67.4 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.464

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.359 MDCK Permeability: 0.00002850
Pgp-inhibitor: 0 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.986 Plasma Protein Binding (PPB): 10.41%
Volume Distribution (VD): 0.546 Fu: 86.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.943
CYP2C19-inhibitor: 0.036 CYP2C19-substrate: 0.219
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.233
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.196
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.121

ADMET: Excretion

Clearance (CL): 2.088 Half-life (T1/2): 0.825

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.13
Drug-inuced Liver Injury (DILI): 0.581 AMES Toxicity: 0.878
Rat Oral Acute Toxicity: 0.062 Maximum Recommended Daily Dose: 0.045
Skin Sensitization: 0.177 Carcinogencity: 0.027
Eye Corrosion: 0.003 Eye Irritation: 0.024
Respiratory Toxicity: 0.017
*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.