NPs Basic Information
|
Name |
Strepimidazole E
|
| Molecular Formula | C10H17N3O | |
| IUPAC Name* |
1-(2-amino-1H-imidazol-5-yl)heptan-1-one
|
|
| SMILES |
CCCCCCC(=O)C1=CN=C(N1)N
|
|
| InChI |
InChI=1S/C10H17N3O/c1-2-3-4-5-6-9(14)8-7-12-10(11)13-8/h7H,2-6H2,1H3,(H3,11,12,13)
|
|
| InChIKey |
DYJRNEPQXMWVFY-UHFFFAOYSA-N
|
|
| Synonyms |
Strepimidazole E
|
|
| CAS | NA | |
| PubChem CID | 156580780 | |
| 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: | 195.26 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.541 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.004 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.969 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.423 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.94 | Plasma Protein Binding (PPB): | 49.70% |
| Volume Distribution (VD): | 0.815 | Fu: | 59.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.093 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.213 | CYP2C19-substrate: | 0.042 |
| CYP2C9-inhibitor: | 0.064 | CYP2C9-substrate: | 0.015 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.074 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.236 |
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ADMET: Excretion
| Clearance (CL): | 6.971 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.151 | Human Hepatotoxicity (H-HT): | 0.983 |
| Drug-inuced Liver Injury (DILI): | 0.876 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.803 | Maximum Recommended Daily Dose: | 0.87 |
| Skin Sensitization: | 0.767 | Carcinogencity: | 0.918 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.25 |
| Respiratory Toxicity: | 0.957 |
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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 | ||
| ENC004269 |  |
0.929 | D0FD0H |  |
0.313 | ||
| ENC004272 |  |
0.729 | D0AY9Q |  |
0.306 | ||
| ENC004271 |  |
0.700 | D03ZJE |  |
0.256 | ||
| ENC004274 |  |
0.694 | D0UU9Y |  |
0.253 | ||
| ENC004275 |  |
0.686 | D06ORU |  |
0.247 | ||
| ENC004273 |  |
0.667 | D01QLH |  |
0.245 | ||
| ENC000687 |  |
0.435 | D05PHH |  |
0.241 | ||
| ENC000254 |  |
0.432 | D0XN8C |  |
0.241 | ||
| ENC000454 |  |
0.404 | D07ILQ |  |
0.238 | ||
| ENC000030 |  |
0.404 | D0O1PH |  |
0.235 | ||