NPs Basic Information
|
Name |
4-(3-Methyl-2-butenyl)-1H-indole
|
| Molecular Formula | C13H15N | |
| IUPAC Name* |
4-(3-methylbut-2-enyl)-1H-indole
|
|
| SMILES |
CC(=CCC1=C2C=CNC2=CC=C1)C
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|
| InChI |
InChI=1S/C13H15N/c1-10(2)6-7-11-4-3-5-13-12(11)8-9-14-13/h3-6,8-9,14H,7H2,1-2H3
|
|
| InChIKey |
WQINDMXFLATZJX-UHFFFAOYSA-N
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|
| Synonyms |
4-(3-Methyl-2-butenyl)-1H-indole; 1H-Indole, 4-(3-methyl-2-butenyl)-; 4-(3-Methyl-2-butenyl)-1H-indole #
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|
| CAS | NA | |
| PubChem CID | 598515 | |
| 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: | 185.26 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 0 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 15.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.668 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.439 | MDCK Permeability: | 0.00002440 |
| Pgp-inhibitor: | 0.317 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.363 |
| 30% Bioavailability (F30%): | 0.737 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.462 | Plasma Protein Binding (PPB): | 94.83% |
| Volume Distribution (VD): | 5.528 | Fu: | 5.71% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.99 | CYP1A2-substrate: | 0.598 |
| CYP2C19-inhibitor: | 0.961 | CYP2C19-substrate: | 0.396 |
| CYP2C9-inhibitor: | 0.546 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.737 | CYP2D6-substrate: | 0.879 |
| CYP3A4-inhibitor: | 0.484 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 15.35 | Half-life (T1/2): | 0.516 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.772 |
| Drug-inuced Liver Injury (DILI): | 0.335 | AMES Toxicity: | 0.32 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.461 |
| Skin Sensitization: | 0.822 | Carcinogencity: | 0.184 |
| Eye Corrosion: | 0.181 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC002096 |  |
0.443 | D0F2PO |  |
0.400 | ||
| ENC006005 |  |
0.420 | D05EJG |  |
0.344 | ||
| ENC000042 |  |
0.415 | D0AN7B |  |
0.294 | ||
| ENC006145 |  |
0.394 | D0O6IZ |  |
0.257 | ||
| ENC003357 |  |
0.394 | D01AYJ |  |
0.244 | ||
| ENC004988 |  |
0.393 | D0U3DU |  |
0.242 | ||
| ENC005609 |  |
0.383 | D0S9MU |  |
0.241 | ||
| ENC005018 |  |
0.383 | D0Z6UC |  |
0.234 | ||
| ENC000694 |  |
0.383 | D0K0KH |  |
0.232 | ||
| ENC004987 |  |
0.379 | D02YYF |  |
0.230 | ||