NPs Basic Information
|
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
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|
| SMILES |
C1COCC12C(=O)NC(=O)N2
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|
| 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
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|
| 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
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|
| CAS | NA | |
| PubChem CID | 543670 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 10.41% |
| Volume Distribution (VD): | 0.546 | Fu: | 86.63% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 2.088 | Half-life (T1/2): | 0.825 |
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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 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000121 |  |
0.258 | D0E0WQ |  |
0.250 | ||
| ENC000393 |  |
0.250 | D0WB9V |  |
0.250 | ||
| ENC001020 |  |
0.222 | D03WAJ |  |
0.246 | ||
| ENC004863 |  |
0.222 | D0Q4XQ |  |
0.239 | ||
| ENC001789 |  |
0.222 | D0A4JK |  |
0.228 | ||
| ENC000698 |  |
0.217 | D05TMQ |  |
0.228 | ||
| ENC000184 |  |
0.200 | D0O3AB |  |
0.224 | ||
| ENC005486 |  |
0.196 | D0K8IX |  |
0.220 | ||
| ENC000991 |  |
0.192 | D0R6BR |  |
0.217 | ||
| ENC001276 |  |
0.192 | D05BQK |  |
0.217 | ||