NPs Basic Information
|
Name |
Formyl indanone
|
| Molecular Formula | C10H8O2 | |
| IUPAC Name* |
2-oxo-1,3-dihydroindene-1-carbaldehyde
|
|
| SMILES |
O=CC1C(=O)Cc2ccccc21
|
|
| InChI |
InChI=1S/C10H8O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6,9H,5H2
|
|
| InChIKey |
TTZVRMUMCHLXAS-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: | 160.17 | ALogp: | 1.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.461 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.461 | MDCK Permeability: | 0.00003650 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.216 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.833 | Plasma Protein Binding (PPB): | 53.42% |
| Volume Distribution (VD): | 1.234 | Fu: | 57.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.766 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.334 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.671 |
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ADMET: Excretion
| Clearance (CL): | 7.407 | Half-life (T1/2): | 0.817 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.219 |
| Rat Oral Acute Toxicity: | 0.28 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.832 | Carcinogencity: | 0.158 |
| Eye Corrosion: | 0.107 | Eye Irritation: | 0.359 |
| Respiratory Toxicity: | 0.548 |
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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 | ||
| ENC000681 |  |
0.432 | D06OMW |  |
0.333 | ||
| ENC001031 |  |
0.413 | D06BYV |  |
0.327 | ||
| ENC006142 |  |
0.388 | D05IHU |  |
0.317 | ||
| ENC000038 |  |
0.375 | D06DLI |  |
0.315 | ||
| ENC001319 |  |
0.360 | D0DV3O |  |
0.304 | ||
| ENC000917 |  |
0.348 | D03GET |  |
0.296 | ||
| ENC000166 |  |
0.341 | D04QZD |  |
0.294 | ||
| ENC004792 |  |
0.333 | D0QL3P |  |
0.294 | ||
| ENC000953 |  |
0.328 | D08EOD |  |
0.293 | ||
| ENC000345 |  |
0.326 | D0R8PX |  |
0.293 | ||