NPs Basic Information
|
Name |
2-(Hept-5-enyl)-3-methyl-4-oxo-6,7,8,8a-tetrahydro-4h-pyrrolo[2,1-b]-1,3-oxazine
|
| Molecular Formula | C15H23NO2 | |
| IUPAC Name* |
2-hept-5-enyl-3-methyl-6,7,8,8a-tetrahydropyrrolo[2,1-b][1,3]oxazin-4-one
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|
| SMILES |
CC=CCCCCC1=C(C(=O)N2CCCC2O1)C
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|
| InChI |
InChI=1S/C15H23NO2/c1-3-4-5-6-7-9-13-12(2)15(17)16-11-8-10-14(16)18-13/h3-4,14H,5-11H2,1-2H3
|
|
| InChIKey |
QFSVKKKDSOYBCD-UHFFFAOYSA-N
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|
| Synonyms |
2-(hept-5-enyl)-3-methyl-4-oxo-6,7,8,8a-tetrahydro-4h-pyrrolo[2,1-b]-1,3-oxazine
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|
| CAS | NA | |
| PubChem CID | 54225752 | |
| 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: | 249.35 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.56 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.057 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.484 |
| 30% Bioavailability (F30%): | 0.709 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.671 | Plasma Protein Binding (PPB): | 86.39% |
| Volume Distribution (VD): | 0.936 | Fu: | 17.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.113 |
| CYP2C19-inhibitor: | 0.102 | CYP2C19-substrate: | 0.834 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.47 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.258 |
| CYP3A4-inhibitor: | 0.455 | CYP3A4-substrate: | 0.56 |
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ADMET: Excretion
| Clearance (CL): | 8.581 | Half-life (T1/2): | 0.344 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.442 |
| Drug-inuced Liver Injury (DILI): | 0.146 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.28 |
| Skin Sensitization: | 0.958 | Carcinogencity: | 0.561 |
| Eye Corrosion: | 0.05 | Eye Irritation: | 0.293 |
| Respiratory Toxicity: | 0.162 |
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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 | ||
| ENC006018 |  |
1.000 | D0A0FL |  |
0.209 | ||
| ENC003668 |  |
0.754 | D09QUQ |  |
0.209 | ||
| ENC006016 |  |
0.465 | D09TPF |  |
0.200 | ||
| ENC006017 |  |
0.355 | D0P1FO |  |
0.198 | ||
| ENC001683 |  |
0.327 | D0ED7U |  |
0.196 | ||
| ENC001696 |  |
0.292 | D0U5CE |  |
0.191 | ||
| ENC001684 |  |
0.281 | D03LGG |  |
0.191 | ||
| ENC002291 |  |
0.276 | D09RHQ |  |
0.189 | ||
| ENC005465 |  |
0.274 | D0O1UZ |  |
0.188 | ||
| ENC002167 |  |
0.263 | D07MEH |  |
0.181 | ||