NPs Basic Information
|
Name |
Microdiplactone
|
| Molecular Formula | C11H21NO2 | |
| IUPAC Name* |
3,4-dipropyl-1,4-oxazepan-7-one
|
|
| SMILES |
CCCC1COC(=O)CCN1CCC
|
|
| InChI |
InChI=1S/C11H21NO2/c1-3-5-10-9-14-11(13)6-8-12(10)7-4-2/h10H,3-9H2,1-2H3
|
|
| InChIKey |
RAKAYJBOINMECV-UHFFFAOYSA-N
|
|
| Synonyms |
Microdiplactone; CHEBI:68286; 3,4-dipropyl-1,4-oxazepan-7-one; Q27136780
|
|
| CAS | NA | |
| PubChem CID | 52937073 | |
| 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: | 199.29 | ALogp: | 2.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.651 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.476 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.839 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.159 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.686 | Plasma Protein Binding (PPB): | 27.94% |
| Volume Distribution (VD): | 1.132 | Fu: | 71.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.065 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.931 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.911 | CYP2D6-substrate: | 0.819 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.402 |
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ADMET: Excretion
| Clearance (CL): | 11.319 | Half-life (T1/2): | 0.593 |
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ADMET: Toxicity
| hERG Blockers: | 0.204 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.065 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.131 |
| Skin Sensitization: | 0.537 | Carcinogencity: | 0.559 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.072 |
| Respiratory Toxicity: | 0.136 |
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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 | ||
| ENC000525 |  |
0.321 | D0CT4D |  |
0.274 | ||
| ENC000899 |  |
0.271 | D0Z8AA |  |
0.244 | ||
| ENC003241 |  |
0.258 | D09RHQ |  |
0.234 | ||
| ENC004511 |  |
0.250 | D0W9ZF |  |
0.213 | ||
| ENC000957 |  |
0.250 | D09QUQ |  |
0.210 | ||
| ENC000184 |  |
0.244 | D0A0FL |  |
0.210 | ||
| ENC004513 |  |
0.239 | D06HLY |  |
0.209 | ||
| ENC001201 |  |
0.237 | D0Y3KG |  |
0.204 | ||
| ENC004516 |  |
0.233 | D0E1XL |  |
0.203 | ||
| ENC004515 |  |
0.233 | D09TPF |  |
0.200 | ||