NPs Basic Information
|
Name |
2-Methyl-7-phenyl-1H-indole
|
| Molecular Formula | C15H13N | |
| IUPAC Name* |
2-methyl-7-phenyl-1H-indole
|
|
| SMILES |
CC1=CC2=C(N1)C(=CC=C2)C3=CC=CC=C3
|
|
| InChI |
InChI=1S/C15H13N/c1-11-10-13-8-5-9-14(15(13)16-11)12-6-3-2-4-7-12/h2-10,16H,1H3
|
|
| InChIKey |
NZAAIMVQAOYHBU-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methyl-7-phenylindole; 2-Methyl-7-phenyl-1H-indole; SCHEMBL11719410; 2-Methyl-7-phenyl-1H-indole #; Q63398204
|
|
| CAS | NA | |
| PubChem CID | 610181 | |
| 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: | 207.27 | ALogp: | 4.1 |
| HBD: | 1 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 15.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.593 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.785 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.066 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.97 |
| 30% Bioavailability (F30%): | 0.699 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.503 | Plasma Protein Binding (PPB): | 97.50% |
| Volume Distribution (VD): | 0.889 | Fu: | 2.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.99 | CYP1A2-substrate: | 0.83 |
| CYP2C19-inhibitor: | 0.815 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.665 | CYP2C9-substrate: | 0.498 |
| CYP2D6-inhibitor: | 0.915 | CYP2D6-substrate: | 0.844 |
| CYP3A4-inhibitor: | 0.635 | CYP3A4-substrate: | 0.295 |
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ADMET: Excretion
| Clearance (CL): | 6.335 | Half-life (T1/2): | 0.343 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.211 |
| Drug-inuced Liver Injury (DILI): | 0.605 | AMES Toxicity: | 0.804 |
| Rat Oral Acute Toxicity: | 0.072 | Maximum Recommended Daily Dose: | 0.857 |
| Skin Sensitization: | 0.472 | Carcinogencity: | 0.697 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.893 |
| Respiratory Toxicity: | 0.925 |
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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 | ||
| ENC000732 |  |
0.492 | D0A1PX |  |
0.426 | ||
| ENC000321 |  |
0.481 | D0R2OA |  |
0.408 | ||
| ENC000178 |  |
0.462 | D08FTG |  |
0.391 | ||
| ENC003390 |  |
0.444 | D07JVL |  |
0.387 | ||
| ENC001109 |  |
0.437 | D09LDR |  |
0.387 | ||
| ENC000167 |  |
0.436 | D0J6WW |  |
0.377 | ||
| ENC000169 |  |
0.411 | D04BNP |  |
0.377 | ||
| ENC003482 |  |
0.405 | D0T5WK |  |
0.372 | ||
| ENC005445 |  |
0.405 | D0L9GG |  |
0.370 | ||
| ENC000047 |  |
0.400 | D0Y7EM |  |
0.368 | ||