NPs Basic Information
|
Name |
5-(2-formyl-5-methoxymethylpyrrol-1-yl)pentanoic acid methyl ester
|
| Molecular Formula | C13H19NO4 | |
| IUPAC Name* |
methyl5-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]pentanoate
|
|
| SMILES |
COCc1ccc(C=O)n1CCCCC(=O)OC
|
|
| InChI |
InChI=1S/C13H19NO4/c1-17-10-12-7-6-11(9-15)14(12)8-4-3-5-13(16)18-2/h6-7,9H,3-5,8,10H2,1-2H3
|
|
| InChIKey |
VEFBAKRDMAWSFG-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: | 253.3 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.405 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.572 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.343 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.359 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.705 | Plasma Protein Binding (PPB): | 35.80% |
| Volume Distribution (VD): | 1.062 | Fu: | 63.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.433 | CYP1A2-substrate: | 0.664 |
| CYP2C19-inhibitor: | 0.512 | CYP2C19-substrate: | 0.674 |
| CYP2C9-inhibitor: | 0.124 | CYP2C9-substrate: | 0.139 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.329 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.324 |
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ADMET: Excretion
| Clearance (CL): | 6.734 | Half-life (T1/2): | 0.886 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.05 |
| Drug-inuced Liver Injury (DILI): | 0.115 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.089 |
| Skin Sensitization: | 0.095 | Carcinogencity: | 0.279 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.245 |
| Respiratory Toxicity: | 0.172 |
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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 | ||
| ENC000235 |  |
0.370 | D03XTC |  |
0.271 | ||
| ENC004428 |  |
0.365 | D09QEI |  |
0.268 | ||
| ENC001036 |  |
0.362 | D05PHH |  |
0.267 | ||
| ENC001696 |  |
0.361 | D0UU9Y |  |
0.264 | ||
| ENC000253 |  |
0.356 | D03LGG |  |
0.261 | ||
| ENC004483 |  |
0.352 | D0U5CE |  |
0.261 | ||
| ENC003542 |  |
0.346 | D0G2KD |  |
0.258 | ||
| ENC004671 |  |
0.338 | D0T5OX |  |
0.250 | ||
| ENC000516 |  |
0.333 | D0OL6O |  |
0.246 | ||
| ENC000249 |  |
0.323 | D09ANG |  |
0.240 | ||