NPs Basic Information
|
Name |
Strepimidazole A
|
| Molecular Formula | C11H19N3O | |
| IUPAC Name* |
1-(2-amino-1H-imidazol-5-yl)-6-methylheptan-1-one
|
|
| SMILES |
CC(C)CCCCC(=O)C1=CN=C(N1)N
|
|
| InChI |
InChI=1S/C11H19N3O/c1-8(2)5-3-4-6-10(15)9-7-13-11(12)14-9/h7-8H,3-6H2,1-2H3,(H3,12,13,14)
|
|
| InChIKey |
HVMAXKJBXIPXOG-UHFFFAOYSA-N
|
|
| Synonyms |
Strepimidazole A
|
|
| CAS | NA | |
| PubChem CID | 156580783 | |
| 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: | 209.29 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.558 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.975 | MDCK Permeability: | 0.00001080 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.909 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.945 | Plasma Protein Binding (PPB): | 54.29% |
| Volume Distribution (VD): | 0.871 | Fu: | 53.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.125 | CYP1A2-substrate: | 0.795 |
| CYP2C19-inhibitor: | 0.241 | CYP2C19-substrate: | 0.043 |
| CYP2C9-inhibitor: | 0.19 | CYP2C9-substrate: | 0.018 |
| CYP2D6-inhibitor: | 0.257 | CYP2D6-substrate: | 0.062 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.252 |
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ADMET: Excretion
| Clearance (CL): | 7.301 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.148 | Human Hepatotoxicity (H-HT): | 0.982 |
| Drug-inuced Liver Injury (DILI): | 0.906 | AMES Toxicity: | 0.169 |
| Rat Oral Acute Toxicity: | 0.814 | Maximum Recommended Daily Dose: | 0.835 |
| Skin Sensitization: | 0.694 | Carcinogencity: | 0.925 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.2 |
| Respiratory Toxicity: | 0.958 |
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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 | ||
| ENC004272 |  |
0.932 | D04QJD |  |
0.253 | ||
| ENC004274 |  |
0.771 | D05MFA |  |
0.250 | ||
| ENC004275 |  |
0.692 | D0G2KD |  |
0.241 | ||
| ENC004270 |  |
0.667 | D06GWF |  |
0.239 | ||
| ENC004269 |  |
0.627 | D09QEI |  |
0.234 | ||
| ENC004271 |  |
0.611 | D00WUF |  |
0.232 | ||
| ENC002473 |  |
0.355 | D07BYK |  |
0.230 | ||
| ENC001015 |  |
0.346 | D0U5CE |  |
0.229 | ||
| ENC001274 |  |
0.344 | D03LGG |  |
0.229 | ||
| ENC000815 |  |
0.322 | D0FD0H |  |
0.226 | ||