NPs Basic Information
|
Name |
albifipyrrol A
|
| Molecular Formula | C15H17NO2 | |
| IUPAC Name* |
1-[4-(hydroxymethyl)-1-(2-phenylethyl)pyrrol-3-yl]ethanone
|
|
| SMILES |
CC(=O)c1cn(CCc2ccccc2)cc1CO
|
|
| InChI |
InChI=1S/C15H17NO2/c1-12(18)15-10-16(9-14(15)11-17)8-7-13-5-3-2-4-6-13/h2-6,9-10,17H,7-8,11H2,1H3
|
|
| InChIKey |
LLADVOIAYSMBQR-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: | 243.31 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.819 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.36 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.152 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.034 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.512 | Plasma Protein Binding (PPB): | 50.25% |
| Volume Distribution (VD): | 2.486 | Fu: | 51.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.971 | CYP1A2-substrate: | 0.755 |
| CYP2C19-inhibitor: | 0.938 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.607 | CYP2C9-substrate: | 0.1 |
| CYP2D6-inhibitor: | 0.854 | CYP2D6-substrate: | 0.294 |
| CYP3A4-inhibitor: | 0.194 | CYP3A4-substrate: | 0.515 |
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ADMET: Excretion
| Clearance (CL): | 7.476 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.122 |
| Drug-inuced Liver Injury (DILI): | 0.941 | AMES Toxicity: | 0.466 |
| Rat Oral Acute Toxicity: | 0.164 | Maximum Recommended Daily Dose: | 0.419 |
| Skin Sensitization: | 0.334 | Carcinogencity: | 0.717 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.098 |
| Respiratory Toxicity: | 0.027 |
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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 | ||
| ENC004482 |  |
0.780 | D0P2GK |  |
0.410 | ||
| ENC004483 |  |
0.448 | D05OIS |  |
0.396 | ||
| ENC000598 |  |
0.443 | D0A8XN |  |
0.372 | ||
| ENC000693 |  |
0.441 | D0P9AC |  |
0.356 | ||
| ENC000216 |  |
0.441 | D0R1CR |  |
0.355 | ||
| ENC000779 |  |
0.441 | D00DZN |  |
0.354 | ||
| ENC000004 |  |
0.439 | D0J2KV |  |
0.352 | ||
| ENC000128 |  |
0.426 | D0E1WI |  |
0.348 | ||
| ENC000597 |  |
0.419 | D0I2VK |  |
0.333 | ||
| ENC000218 |  |
0.411 | D04XGT |  |
0.329 | ||