NPs Basic Information
|
Name |
Wxazqtkztnngiv-uhfffaoysa-
|
| Molecular Formula | C15H16N2 | |
| IUPAC Name* |
2-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]acetonitrile
|
|
| SMILES |
CC(=CCC1=CC2=C(C=C1)C(=CN2)CC#N)C
|
|
| InChI |
InChI=1S/C15H16N2/c1-11(2)3-4-12-5-6-14-13(7-8-16)10-17-15(14)9-12/h3,5-6,9-10,17H,4,7H2,1-2H3
|
|
| InChIKey |
WXAZQTKZTNNGIV-UHFFFAOYSA-N
|
|
| Synonyms |
3-cyanomethyl-6-prenylindole; CHEMBL447000; WXAZQTKZTNNGIV-UHFFFAOYSA-; 6-Prenyl-1H-indole-3-acetonitrile
|
|
| CAS | NA | |
| PubChem CID | 11009616 | |
| ChEMBL ID | CHEMBL447000 |
*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: | 224.3 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 39.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.695 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.9 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.904 |
| 30% Bioavailability (F30%): | 0.034 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.949 | Plasma Protein Binding (PPB): | 93.91% |
| Volume Distribution (VD): | 4.963 | Fu: | 5.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.983 | CYP1A2-substrate: | 0.356 |
| CYP2C19-inhibitor: | 0.955 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.656 | CYP2C9-substrate: | 0.938 |
| CYP2D6-inhibitor: | 0.709 | CYP2D6-substrate: | 0.564 |
| CYP3A4-inhibitor: | 0.667 | CYP3A4-substrate: | 0.181 |
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ADMET: Excretion
| Clearance (CL): | 13.286 | Half-life (T1/2): | 0.693 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.72 |
| Drug-inuced Liver Injury (DILI): | 0.899 | AMES Toxicity: | 0.378 |
| Rat Oral Acute Toxicity: | 0.251 | Maximum Recommended Daily Dose: | 0.961 |
| Skin Sensitization: | 0.253 | Carcinogencity: | 0.126 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.575 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC006145 |  |
0.493 | D0AN7B |  |
0.352 | ||
| ENC001366 |  |
0.443 | D0Z6UC |  |
0.321 | ||
| ENC004149 |  |
0.378 | D0S9MU |  |
0.309 | ||
| ENC006005 |  |
0.377 | D0NG7O |  |
0.301 | ||
| ENC004988 |  |
0.344 | D05EJG |  |
0.286 | ||
| ENC000042 |  |
0.339 | D0P0SM |  |
0.284 | ||
| ENC005018 |  |
0.338 | D0O2YE |  |
0.276 | ||
| ENC005609 |  |
0.338 | D00XWD |  |
0.261 | ||
| ENC000694 |  |
0.338 | D0T3KI |  |
0.256 | ||
| ENC004349 |  |
0.338 | D05CKR |  |
0.247 | ||