NPs Basic Information
|
Name |
2,5-Dimethyl-3-(2-phenylethenyl)pyrazine
|
| Molecular Formula | C14H14N2 | |
| IUPAC Name* |
2,5-dimethyl-3-[(E)-2-phenylethenyl]pyrazine
|
|
| SMILES |
CC1=CN=C(C(=N1)/C=C/C2=CC=CC=C2)C
|
|
| InChI |
InChI=1S/C14H14N2/c1-11-10-15-12(2)14(16-11)9-8-13-6-4-3-5-7-13/h3-10H,1-2H3/b9-8+
|
|
| InChIKey |
FVNPLROTBAEWRZ-CMDGGOBGSA-N
|
|
| Synonyms |
(e)-2,5-dimethyl-3-styrylpyrazine; 2,5-Dimethyl-3-(2-phenylethenyl)pyrazine
|
|
| CAS | NA | |
| PubChem CID | 13614455 | |
| 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: | 210.27 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 25.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.643 | MDCK Permeability: | 0.00003730 |
| Pgp-inhibitor: | 0.728 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 95.29% |
| Volume Distribution (VD): | 1.015 | Fu: | 4.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.945 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.882 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.5 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.915 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.555 |
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ADMET: Excretion
| Clearance (CL): | 8.659 | Half-life (T1/2): | 0.574 |
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ADMET: Toxicity
| hERG Blockers: | 0.07 | Human Hepatotoxicity (H-HT): | 0.792 |
| Drug-inuced Liver Injury (DILI): | 0.181 | AMES Toxicity: | 0.243 |
| Rat Oral Acute Toxicity: | 0.36 | Maximum Recommended Daily Dose: | 0.082 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.224 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.571 |
| Respiratory Toxicity: | 0.696 |
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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 | ||
| ENC001456 |  |
0.409 | D01ZJK |  |
0.375 | ||
| ENC000801 |  |
0.406 | D0L1WV |  |
0.357 | ||
| ENC001615 |  |
0.389 | D00HPK |  |
0.306 | ||
| ENC000023 |  |
0.389 | D06DLI |  |
0.297 | ||
| ENC001091 |  |
0.375 | D08QCJ |  |
0.294 | ||
| ENC001616 |  |
0.361 | D03KOZ |  |
0.284 | ||
| ENC000012 |  |
0.353 | D02WCI |  |
0.284 | ||
| ENC000204 |  |
0.353 | D0J6WW |  |
0.280 | ||
| ENC001428 |  |
0.338 | D05FTJ |  |
0.280 | ||
| ENC001736 |  |
0.328 | D06IXT |  |
0.278 | ||