NPs Basic Information
|
Name |
phragamide A
|
| Molecular Formula | C10H17NO4 | |
| IUPAC Name* |
3-butan-2-yl-6-(1-hydroxyethyl)morpholine-2,5-dione
|
|
| SMILES |
CCC(C)C1NC(=O)C(C(C)O)OC1=O
|
|
| InChI |
InChI=1S/C10H17NO4/c1-4-5(2)7-10(14)15-8(6(3)12)9(13)11-7/h5-8,12H,4H2,1-3H3,(H,11,13)/t5-,6-,7+,8+/m1/s1
|
|
| InChIKey |
PQCVSAZOYQNNTO-NGJRWZKOSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 215.25 | ALogp: | -0.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.661 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.686 | MDCK Permeability: | 0.00011767 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.372 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.841 | Plasma Protein Binding (PPB): | 16.52% |
| Volume Distribution (VD): | 0.729 | Fu: | 74.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.674 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.193 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 4.798 | Half-life (T1/2): | 0.834 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.166 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.042 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC004972 |  |
0.404 | D0A4JK |  |
0.238 | ||
| ENC005975 |  |
0.404 | D0R2KF |  |
0.233 | ||
| ENC002807 |  |
0.389 | D0R6BR |  |
0.227 | ||
| ENC005387 |  |
0.389 | D09JBP |  |
0.218 | ||
| ENC000904 |  |
0.373 | D05OQJ |  |
0.217 | ||
| ENC001136 |  |
0.364 | D0Z1WA |  |
0.215 | ||
| ENC005443 |  |
0.329 | D00MYT |  |
0.209 | ||
| ENC005554 |  |
0.328 | D0F0YZ |  |
0.209 | ||
| ENC004135 |  |
0.328 | D0W0MF |  |
0.209 | ||
| ENC002257 |  |
0.327 | D07AHW |  |
0.207 | ||