NPs Basic Information
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Name |
5-(1H-Indol-3-yl)-4,5-dihydro-[1,2,4]triazin-3-ylamine
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| Molecular Formula | C11H11N5 | |
| IUPAC Name* |
5-(1H-indol-3-yl)-2,5-dihydro-1,2,4-triazin-3-amine
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|
| SMILES |
C1=CC=C2C(=C1)C(=CN2)C3C=NNC(=N3)N
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| InChI |
InChI=1S/C11H11N5/c12-11-15-10(6-14-16-11)8-5-13-9-4-2-1-3-7(8)9/h1-6,10,13H,(H3,12,15,16)
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| InChIKey |
FUYFXKGCKZTFTJ-UHFFFAOYSA-N
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| Synonyms |
5-(1H-Indol-3-yl)-4,5-dihydro-[1,2,4]triazin-3-ylamine
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|
| CAS | NA | |
| PubChem CID | 6422360 | |
| 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: | 213.24 | ALogp: | 0.4 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.013 | MDCK Permeability: | 0.00000472 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.189 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.152 | Plasma Protein Binding (PPB): | 30.35% |
| Volume Distribution (VD): | 1.131 | Fu: | 64.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.402 | CYP1A2-substrate: | 0.527 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.325 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.752 |
| CYP2D6-inhibitor: | 0.469 | CYP2D6-substrate: | 0.875 |
| CYP3A4-inhibitor: | 0.114 | CYP3A4-substrate: | 0.229 |
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ADMET: Excretion
| Clearance (CL): | 5.278 | Half-life (T1/2): | 0.853 |
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ADMET: Toxicity
| hERG Blockers: | 0.067 | Human Hepatotoxicity (H-HT): | 0.164 |
| Drug-inuced Liver Injury (DILI): | 0.834 | AMES Toxicity: | 0.968 |
| Rat Oral Acute Toxicity: | 0.97 | Maximum Recommended Daily Dose: | 0.965 |
| Skin Sensitization: | 0.128 | Carcinogencity: | 0.07 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.955 |
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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 | ||
| ENC000341 |  |
0.411 | D05EJG |  |
0.369 | ||
| ENC001448 |  |
0.410 | D08QCJ |  |
0.309 | ||
| ENC005757 |  |
0.397 | D0K1XK |  |
0.302 | ||
| ENC000042 |  |
0.390 | D0K0KH |  |
0.286 | ||
| ENC000363 |  |
0.390 | D0QS1U |  |
0.279 | ||
| ENC000999 |  |
0.377 | D06CTE |  |
0.273 | ||
| ENC000043 |  |
0.377 | D0D5GG |  |
0.273 | ||
| ENC001345 |  |
0.377 | D00YLW |  |
0.272 | ||
| ENC000140 |  |
0.369 | D0O6IZ |  |
0.267 | ||
| ENC001905 |  |
0.356 | D0E6YQ |  |
0.264 | ||