NPs Basic Information
|
Name |
Methyl 3-(3,4-dihydroxyphenyl)-2-formamidoprop-2-enoate
|
| Molecular Formula | C11H11NO5 | |
| IUPAC Name* |
methyl 3-(3,4-dihydroxyphenyl)-2-formamidoprop-2-enoate
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|
| SMILES |
COC(=O)C(=CC1=CC(=C(C=C1)O)O)NC=O
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|
| InChI |
InChI=1S/C11H11NO5/c1-17-11(16)8(12-6-13)4-7-2-3-9(14)10(15)5-7/h2-6,14-15H,1H3,(H,12,13)
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|
| InChIKey |
FHRYFVKKDRFMLY-UHFFFAOYSA-N
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|
| Synonyms |
2069197-55-1; methyl (Z)-3-(3,4-dihydroxyphenyl)-2-formamidoacrylate
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|
| CAS | NA | |
| PubChem CID | 146157969 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 237.21 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 95.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.311 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.774 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.125 | 20% Bioavailability (F20%): | 0.194 |
| 30% Bioavailability (F30%): | 0.783 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 62.66% |
| Volume Distribution (VD): | 0.649 | Fu: | 36.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.302 | CYP1A2-substrate: | 0.624 |
| CYP2C19-inhibitor: | 0.142 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.188 | CYP2C9-substrate: | 0.85 |
| CYP2D6-inhibitor: | 0.107 | CYP2D6-substrate: | 0.769 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.311 |
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ADMET: Excretion
| Clearance (CL): | 14.147 | Half-life (T1/2): | 0.926 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.229 |
| Drug-inuced Liver Injury (DILI): | 0.737 | AMES Toxicity: | 0.28 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.007 |
| Skin Sensitization: | 0.47 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.362 |
| Respiratory Toxicity: | 0.253 |
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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 | ||
| ENC001440 |  |
0.473 | D0V9EN |  |
0.473 | ||
| ENC002095 |  |
0.446 | D0U0OT |  |
0.410 | ||
| ENC002823 |  |
0.413 | D0E9CD |  |
0.382 | ||
| ENC001101 |  |
0.400 | D0P7JZ |  |
0.354 | ||
| ENC000002 |  |
0.389 | D0BA6T |  |
0.349 | ||
| ENC000068 |  |
0.382 | D08HVR |  |
0.339 | ||
| ENC000329 |  |
0.373 | D0Y6KO |  |
0.333 | ||
| ENC000035 |  |
0.368 | D0I3RO |  |
0.328 | ||
| ENC002913 |  |
0.350 | D04PHC |  |
0.328 | ||
| ENC001471 |  |
0.345 | D0T7OW |  |
0.310 | ||