NPs Basic Information
|
Name |
1-Ethylidene-1H-indene
|
| Molecular Formula | C11H10 | |
| IUPAC Name* |
1-ethylideneindene
|
|
| SMILES |
CC=C1C=CC2=CC=CC=C21
|
|
| InChI |
InChI=1S/C11H10/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2-8H,1H3
|
|
| InChIKey |
HNZQPQACDDJLTD-UHFFFAOYSA-N
|
|
| Synonyms |
1-Ethylidene-1H-indene; DTXSID60873232
|
|
| CAS | 2471-83-2 | |
| PubChem CID | 588163 | |
| 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: | 142.2 | ALogp: | 3.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.515 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.742 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.878 | Pgp-substrate: | 0.963 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.328 | Plasma Protein Binding (PPB): | 94.04% |
| Volume Distribution (VD): | 1.938 | Fu: | 4.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.932 |
| CYP2C19-inhibitor: | 0.529 | CYP2C19-substrate: | 0.591 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.852 |
| CYP2D6-inhibitor: | 0.096 | CYP2D6-substrate: | 0.921 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 9.85 | Half-life (T1/2): | 0.744 |
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ADMET: Toxicity
| hERG Blockers: | 0.216 | Human Hepatotoxicity (H-HT): | 0.878 |
| Drug-inuced Liver Injury (DILI): | 0.182 | AMES Toxicity: | 0.89 |
| Rat Oral Acute Toxicity: | 0.458 | Maximum Recommended Daily Dose: | 0.445 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.512 |
| Eye Corrosion: | 0.03 | Eye Irritation: | 0.878 |
| Respiratory Toxicity: | 0.905 |
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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 | ||
| ENC000727 |  |
0.605 | D01KHH |  |
0.368 | ||
| ENC001418 |  |
0.383 | D03GET |  |
0.333 | ||
| ENC001031 |  |
0.340 | D00TLN |  |
0.329 | ||
| ENC000064 |  |
0.333 | D04MSM |  |
0.313 | ||
| ENC000167 |  |
0.333 | D00MYQ |  |
0.300 | ||
| ENC000169 |  |
0.333 | D02WCI |  |
0.286 | ||
| ENC001326 |  |
0.333 | D05OIS |  |
0.279 | ||
| ENC000178 |  |
0.326 | D06DLI |  |
0.278 | ||
| ENC000408 |  |
0.326 | D01PZD |  |
0.277 | ||
| ENC004792 |  |
0.320 | D0T3LF |  |
0.277 | ||