NPs Basic Information
|
Name |
albifipyrrol B
|
| Molecular Formula | C16H19NO2 | |
| IUPAC Name* |
1-[4-(methoxymethyl)-1-(2-phenylethyl)pyrrol-3-yl]ethanone
|
|
| SMILES |
COCc1cn(CCc2ccccc2)cc1C(C)=O
|
|
| InChI |
InChI=1S/C16H19NO2/c1-13(18)16-11-17(10-15(16)12-19-2)9-8-14-6-4-3-5-7-14/h3-7,10-11H,8-9,12H2,1-2H3
|
|
| InChIKey |
ZPRIWYFNNIMJKI-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: | 257.33 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 31.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.736 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.433 | MDCK Permeability: | 0.00003220 |
| Pgp-inhibitor: | 0.975 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.332 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.867 | Plasma Protein Binding (PPB): | 54.26% |
| Volume Distribution (VD): | 2.31 | Fu: | 41.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.955 | CYP1A2-substrate: | 0.845 |
| CYP2C19-inhibitor: | 0.958 | CYP2C19-substrate: | 0.079 |
| CYP2C9-inhibitor: | 0.801 | CYP2C9-substrate: | 0.077 |
| CYP2D6-inhibitor: | 0.759 | CYP2D6-substrate: | 0.25 |
| CYP3A4-inhibitor: | 0.257 | CYP3A4-substrate: | 0.588 |
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ADMET: Excretion
| Clearance (CL): | 7.583 | Half-life (T1/2): | 0.656 |
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ADMET: Toxicity
| hERG Blockers: | 0.064 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.909 | AMES Toxicity: | 0.731 |
| Rat Oral Acute Toxicity: | 0.466 | Maximum Recommended Daily Dose: | 0.444 |
| Skin Sensitization: | 0.267 | Carcinogencity: | 0.822 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC004481 |  |
0.780 | D0P2GK |  |
0.391 | ||
| ENC000598 |  |
0.444 | D05OFX |  |
0.368 | ||
| ENC000216 |  |
0.443 | D0G1VX |  |
0.347 | ||
| ENC000597 |  |
0.422 | D0KS6W |  |
0.346 | ||
| ENC000693 |  |
0.419 | D0A8XN |  |
0.344 | ||
| ENC000779 |  |
0.419 | D0J2KV |  |
0.340 | ||
| ENC000308 |  |
0.417 | D0P9AC |  |
0.339 | ||
| ENC005605 |  |
0.400 | D00DZN |  |
0.338 | ||
| ENC000215 |  |
0.400 | D0E1WI |  |
0.337 | ||
| ENC000596 |  |
0.397 | D0X6HD |  |
0.330 | ||