NPs Basic Information
|
Name |
3-Ethyl-4,5-dihydroxycyclopent-2-enone
|
| Molecular Formula | C7H10O3 | |
| IUPAC Name* |
3-ethyl-4,5-dihydroxycyclopent-2-en-1-one
|
|
| SMILES |
CCC1=CC(=O)C(C1O)O
|
|
| InChI |
InChI=1S/C7H10O3/c1-2-4-3-5(8)7(10)6(4)9/h3,6-7,9-10H,2H2,1H3
|
|
| InChIKey |
XROXABYYTCTJTE-UHFFFAOYSA-N
|
|
| Synonyms |
3-ethyl-4,5-dihydroxycyclopent-2-enone
|
|
| CAS | NA | |
| PubChem CID | 75077361 | |
| 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: | 142.15 | ALogp: | -0.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.544 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.454 | MDCK Permeability: | 0.00004500 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.066 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 26.71% |
| Volume Distribution (VD): | 0.284 | Fu: | 58.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.249 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.647 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.284 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.248 |
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ADMET: Excretion
| Clearance (CL): | 7.272 | Half-life (T1/2): | 0.704 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.315 | AMES Toxicity: | 0.216 |
| Rat Oral Acute Toxicity: | 0.404 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.181 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.213 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.469 |
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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 | ||
| ENC002664 |  |
1.000 | D03KXY |  |
0.203 | ||
| ENC006061 |  |
0.618 | D07XSN |  |
0.200 | ||
| ENC001843 |  |
0.486 | D0Y7DP |  |
0.200 | ||
| ENC003046 |  |
0.302 | D09FAZ |  |
0.200 | ||
| ENC002782 |  |
0.276 | D0CL9S |  |
0.200 | ||
| ENC005293 |  |
0.263 | D0X5XU |  |
0.186 | ||
| ENC003431 |  |
0.263 | D0R2KF |  |
0.185 | ||
| ENC001525 |  |
0.261 | D0TS1Z |  |
0.180 | ||
| ENC004611 |  |
0.261 | D0S7DV |  |
0.180 | ||
| ENC005472 |  |
0.261 | D09PZO |  |
0.180 | ||