NPs Basic Information
|
Name |
phragamide B
|
| Molecular Formula | C9H15NO3 | |
| IUPAC Name* |
2-methyl-N-(3-oxobutanoyl)butanamide
|
|
| SMILES |
CCC(C)C(=O)NC(=O)CC(C)=O
|
|
| InChI |
InChI=1S/C9H15NO3/c1-4-6(2)9(13)10-8(12)5-7(3)11/h6H,4-5H2,1-3H3,(H,10,12,13)
|
|
| InChIKey |
HSGMGFMNWAZIDN-UHFFFAOYSA-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: | 185.22 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.666 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.477 | MDCK Permeability: | 0.00003310 |
| Pgp-inhibitor: | 0.061 | Pgp-substrate: | 0.258 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 20.21% |
| Volume Distribution (VD): | 0.504 | Fu: | 76.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.511 |
| CYP2C19-inhibitor: | 0.076 | CYP2C19-substrate: | 0.731 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.268 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.165 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.486 |
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ADMET: Excretion
| Clearance (CL): | 7.878 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.062 |
| Drug-inuced Liver Injury (DILI): | 0.132 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.806 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.087 | Eye Irritation: | 0.606 |
| Respiratory Toxicity: | 0.223 |
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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 | ||
| ENC000001 |  |
0.375 | D0ZK8H |  |
0.293 | ||
| ENC000225 |  |
0.359 | D07WXE |  |
0.291 | ||
| ENC003234 |  |
0.328 | D0Q6DX |  |
0.286 | ||
| ENC000780 |  |
0.318 | D0A8CJ |  |
0.261 | ||
| ENC000289 |  |
0.316 | D02KBD |  |
0.254 | ||
| ENC001212 |  |
0.311 | D0Z0MG |  |
0.245 | ||
| ENC000771 |  |
0.310 | D0I5HV |  |
0.235 | ||
| ENC003040 |  |
0.304 | D06XGW |  |
0.234 | ||
| ENC000416 |  |
0.302 | D05PLH |  |
0.231 | ||
| ENC002251 |  |
0.298 | D07SJT |  |
0.224 | ||