NPs Basic Information
|
Name |
(R)-piliformic acid
|
| Molecular Formula | C18H14N2O6 | |
| IUPAC Name* |
2-[[4-(2-carboxyanilino)-4-oxobut-2-enoyl]amino]benzoicacid
|
|
| SMILES |
O=C(C=CC(=O)Nc1ccccc1C(=O)O)Nc1ccccc1C(=O)O
|
|
| InChI |
InChI=1S/C18H14N2O6/c21-15(19-13-7-3-1-5-11(13)17(23)24)9-10-16(22)20-14-8-4-2-6-12(14)18(25)26/h1-10H,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b10-9+
|
|
| InChIKey |
PZWAOAJYFINXQO-MDZDMXLPSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 354.32 | ALogp: | 2.2 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 132.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.59 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.198 | MDCK Permeability: | 0.00000488 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.892 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.392 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 74.76% |
| Volume Distribution (VD): | 0.209 | Fu: | 11.19% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.127 | CYP1A2-substrate: | 0.021 |
| CYP2C19-inhibitor: | 0.157 | CYP2C19-substrate: | 0.035 |
| CYP2C9-inhibitor: | 0.551 | CYP2C9-substrate: | 0.093 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.059 | CYP3A4-substrate: | 0.017 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 0.588 | Half-life (T1/2): | 0.95 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.167 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.99 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.273 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.818 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.282 |
| Respiratory Toxicity: | 0.933 |
——————————————————————————————————————————
*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 | ||
| ENC000055 |  |
0.405 | D0Y0JH |  |
0.453 | ||
| ENC000684 |  |
0.375 | D0E6OC |  |
0.448 | ||
| ENC003916 |  |
0.360 | D05FTJ |  |
0.402 | ||
| ENC001428 |  |
0.360 | D0B2WJ |  |
0.366 | ||
| ENC001805 |  |
0.355 | D08IFL |  |
0.333 | ||
| ENC004239 |  |
0.313 | D08GJO |  |
0.320 | ||
| ENC005251 |  |
0.306 | D02IHW |  |
0.316 | ||
| ENC002247 |  |
0.305 | D0L0SW |  |
0.308 | ||
| ENC003644 |  |
0.299 | D0ZJ1C |  |
0.303 | ||
| ENC001443 |  |
0.295 | D0W9WF |  |
0.302 | ||