NPs Basic Information
|
Name |
[1,2,4]Oxadiazole, 5-benzyl-3-(thiophen-2-yl)-
|
| Molecular Formula | C13H10N2OS | |
| IUPAC Name* |
5-benzyl-3-thiophen-2-yl-1,2,4-oxadiazole
|
|
| SMILES |
C1=CC=C(C=C1)CC2=NC(=NO2)C3=CC=CS3
|
|
| InChI |
InChI=1S/C13H10N2OS/c1-2-5-10(6-3-1)9-12-14-13(15-16-12)11-7-4-8-17-11/h1-8H,9H2
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|
| InChIKey |
WSHBYOOZHQPVSF-UHFFFAOYSA-N
|
|
| Synonyms |
ZINC1420884; STK791809; AKOS005613148; 5-benzyl-3-(2-thienyl)-1,2,4-oxadiazole; 5-benzyl-3-(thiophen-2-yl)-1,2,4-oxadiazole; [1,2,4]Oxadiazole, 5-benzyl-3-(thiophen-2-yl)-
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|
| CAS | NA | |
| PubChem CID | 1502137 | |
| 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: | 242.3 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 67.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.692 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.344 | MDCK Permeability: | 0.00004130 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.293 |
| 30% Bioavailability (F30%): | 0.396 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.768 | Plasma Protein Binding (PPB): | 97.01% |
| Volume Distribution (VD): | 1.244 | Fu: | 1.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.984 | CYP1A2-substrate: | 0.403 |
| CYP2C19-inhibitor: | 0.953 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.932 | CYP2C9-substrate: | 0.313 |
| CYP2D6-inhibitor: | 0.442 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.558 | CYP3A4-substrate: | 0.639 |
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ADMET: Excretion
| Clearance (CL): | 3.435 | Half-life (T1/2): | 0.323 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.892 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.559 |
| Rat Oral Acute Toxicity: | 0.111 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.226 | Carcinogencity: | 0.236 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.513 |
| Respiratory Toxicity: | 0.985 |
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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 | ||
| ENC005617 |  |
0.415 | D0KS6W |  |
0.342 | ||
| ENC000209 |  |
0.351 | D03RZV |  |
0.338 | ||
| ENC000908 |  |
0.347 | D0H6TP |  |
0.338 | ||
| ENC003032 |  |
0.329 | D0I2VK |  |
0.333 | ||
| ENC000321 |  |
0.328 | D0G1VX |  |
0.324 | ||
| ENC000077 |  |
0.324 | D05OIS |  |
0.321 | ||
| ENC000036 |  |
0.324 | D01AXB |  |
0.314 | ||
| ENC000014 |  |
0.321 | D0B4JQ |  |
0.309 | ||
| ENC000205 |  |
0.321 | D0M9DC |  |
0.307 | ||
| ENC000203 |  |
0.321 | D06FZX |  |
0.306 | ||