NPs Basic Information
|
Name |
1H-Indene, 1-methylene-
|
| Molecular Formula | C10H8 | |
| IUPAC Name* |
1-methylideneindene
|
|
| SMILES |
C=C1C=CC2=CC=CC=C12
|
|
| InChI |
InChI=1S/C10H8/c1-8-6-7-9-4-2-3-5-10(8)9/h2-7H,1H2
|
|
| InChIKey |
HVVZVBWIBBTXAJ-UHFFFAOYSA-N
|
|
| Synonyms |
1H-Indene, 1-methylene-; 1-Methylene-1H-indene; 2471-84-3; 1-methylideneindene; benzofulvene; 1-methylidene-1H-indene; DTXSID20179449; 111307-68-7
|
|
| CAS | 2471-84-3 | |
| PubChem CID | 75581 | |
| 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: | 128.17 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 10 | QED Weighted: | 0.501 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.618 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.694 | Plasma Protein Binding (PPB): | 92.31% |
| Volume Distribution (VD): | 1.35 | Fu: | 7.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.956 | CYP1A2-substrate: | 0.867 |
| CYP2C19-inhibitor: | 0.426 | CYP2C19-substrate: | 0.486 |
| CYP2C9-inhibitor: | 0.1 | CYP2C9-substrate: | 0.661 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.918 |
| CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 8.623 | Half-life (T1/2): | 0.579 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.407 |
| Drug-inuced Liver Injury (DILI): | 0.909 | AMES Toxicity: | 0.918 |
| Rat Oral Acute Toxicity: | 0.688 | Maximum Recommended Daily Dose: | 0.38 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.739 |
| Eye Corrosion: | 0.176 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.896 |
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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 | ||
| ENC001343 |  |
0.605 | D01KHH |  |
0.343 | ||
| ENC001418 |  |
0.409 | D04MSM |  |
0.328 | ||
| ENC000737 |  |
0.373 | D03GET |  |
0.327 | ||
| ENC001031 |  |
0.333 | D00TLN |  |
0.324 | ||
| ENC000041 |  |
0.333 | D05OIS |  |
0.300 | ||
| ENC000159 |  |
0.333 | D00MYQ |  |
0.294 | ||
| ENC000892 |  |
0.333 | D0X9RY |  |
0.286 | ||
| ENC000204 |  |
0.333 | D0K1XK |  |
0.280 | ||
| ENC001326 |  |
0.327 | D08FTG |  |
0.279 | ||
| ENC000025 |  |
0.326 | D02WCI |  |
0.278 | ||