NPs Basic Information
|
Name |
(+/-)-Preisomide
|
| Molecular Formula | C13H21NO5 | |
| IUPAC Name* |
methyl 2-[2-[(E)-5-hydroxy-3-methylpent-2-enoyl]oxazinan-6-yl]acetate
|
|
| SMILES |
C/C(=C\C(=O)N1CCCC(O1)CC(=O)OC)/CCO
|
|
| InChI |
InChI=1S/C13H21NO5/c1-10(5-7-15)8-12(16)14-6-3-4-11(19-14)9-13(17)18-2/h8,11,15H,3-7,9H2,1-2H3/b10-8+
|
|
| InChIKey |
ZBFYSMAOENJDBB-CSKARUKUSA-N
|
|
| Synonyms |
(+/-)-preisomide
|
|
| CAS | NA | |
| PubChem CID | 156582382 | |
| 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: | 271.31 | ALogp: | 0.8 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.601 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.537 | MDCK Permeability: | 0.00007630 |
| Pgp-inhibitor: | 0.106 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.043 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.828 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.882 | Plasma Protein Binding (PPB): | 17.79% |
| Volume Distribution (VD): | 0.569 | Fu: | 73.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.3 |
| CYP2C19-inhibitor: | 0.063 | CYP2C19-substrate: | 0.68 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.368 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.344 |
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ADMET: Excretion
| Clearance (CL): | 7.595 | Half-life (T1/2): | 0.955 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.822 |
| Drug-inuced Liver Injury (DILI): | 0.507 | AMES Toxicity: | 0.978 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.528 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.883 |
| Eye Corrosion: | 0.431 | Eye Irritation: | 0.72 |
| Respiratory Toxicity: | 0.047 |
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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 | ||
| ENC006075 |  |
0.418 | D0OL6O |  |
0.258 | ||
| ENC005107 |  |
0.316 | D0I0EG |  |
0.254 | ||
| ENC005356 |  |
0.297 | D0T5OX |  |
0.221 | ||
| ENC001036 |  |
0.286 | D00SEB |  |
0.221 | ||
| ENC001581 |  |
0.280 | D04FBR |  |
0.209 | ||
| ENC005598 |  |
0.280 | D03KYG |  |
0.206 | ||
| ENC004483 |  |
0.273 | D0X5SJ |  |
0.206 | ||
| ENC000735 |  |
0.271 | D07MEH |  |
0.204 | ||
| ENC001253 |  |
0.266 | D0ZI4H |  |
0.202 | ||
| ENC001719 |  |
0.265 | D03ELL |  |
0.200 | ||