NPs Basic Information
|
Name |
2-Nitroethyl propionate
|
| Molecular Formula | C5H9NO4 | |
| IUPAC Name* |
2-nitroethyl propanoate
|
|
| SMILES |
CCC(=O)OCC[N+](=O)[O-]
|
|
| InChI |
InChI=1S/C5H9NO4/c1-2-5(7)10-4-3-6(8)9/h2-4H2,1H3
|
|
| InChIKey |
BCTOJGWXIAMMHO-UHFFFAOYSA-N
|
|
| Synonyms |
2-Nitroethyl propionate; 5390-28-3; 2-Nitroethanol propionate; SCHEMBL17176122; Ethanol, 2-nitro-, propionate (ester)
|
|
| CAS | NA | |
| PubChem CID | 533430 | |
| 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: | 147.13 | ALogp: | 0.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.332 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.307 | MDCK Permeability: | 0.00030083 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.656 |
| 30% Bioavailability (F30%): | 0.098 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.351 | Plasma Protein Binding (PPB): | 25.90% |
| Volume Distribution (VD): | 0.628 | Fu: | 73.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.134 | CYP1A2-substrate: | 0.244 |
| CYP2C19-inhibitor: | 0.167 | CYP2C19-substrate: | 0.267 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.212 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.224 |
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ADMET: Excretion
| Clearance (CL): | 10.096 | Half-life (T1/2): | 0.897 |
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ADMET: Toxicity
| hERG Blockers: | 0.101 | Human Hepatotoxicity (H-HT): | 0.7 |
| Drug-inuced Liver Injury (DILI): | 0.058 | AMES Toxicity: | 0.382 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.22 |
| Skin Sensitization: | 0.927 | Carcinogencity: | 0.193 |
| Eye Corrosion: | 0.936 | Eye Irritation: | 0.899 |
| Respiratory Toxicity: | 0.055 |
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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 | ||
| ENC000227 |  |
0.444 | D0AY9Q |  |
0.259 | ||
| ENC000224 |  |
0.419 | D0NU2H |  |
0.255 | ||
| ENC000070 |  |
0.394 | D0OL6O |  |
0.238 | ||
| ENC000597 |  |
0.340 | D0Q9HF |  |
0.214 | ||
| ENC000773 |  |
0.333 | D0U7BW |  |
0.214 | ||
| ENC000245 |  |
0.325 | D0O2SR |  |
0.214 | ||
| ENC000231 |  |
0.310 | D0Y4AW |  |
0.204 | ||
| ENC000602 |  |
0.306 | D0Q7ZQ |  |
0.200 | ||
| ENC000226 |  |
0.306 | D01QLH |  |
0.200 | ||
| ENC000718 |  |
0.289 | D0LJ6P |  |
0.196 | ||