NPs Basic Information
|
Name |
Strepimidazole F
|
| Molecular Formula | C12H21N3O2 | |
| IUPAC Name* |
1-(2-amino-1H-imidazol-5-yl)-7-hydroxy-7-methyloctan-1-one
|
|
| SMILES |
CC(C)(CCCCCC(=O)C1=CN=C(N1)N)O
|
|
| InChI |
InChI=1S/C12H21N3O2/c1-12(2,17)7-5-3-4-6-10(16)9-8-14-11(13)15-9/h8,17H,3-7H2,1-2H3,(H3,13,14,15)
|
|
| InChIKey |
NKYPVCHTUZASEH-UHFFFAOYSA-N
|
|
| Synonyms |
Strepimidazole F
|
|
| CAS | NA | |
| PubChem CID | 156580781 | |
| 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: | 239.31 | ALogp: | 1.2 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.503 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.107 | MDCK Permeability: | 0.00002480 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.391 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.959 | Plasma Protein Binding (PPB): | 36.57% |
| Volume Distribution (VD): | 0.633 | Fu: | 68.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.829 |
| CYP2C19-inhibitor: | 0.168 | CYP2C19-substrate: | 0.041 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.022 |
| CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.067 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.251 |
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ADMET: Excretion
| Clearance (CL): | 8.168 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.982 |
| Drug-inuced Liver Injury (DILI): | 0.713 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.599 | Maximum Recommended Daily Dose: | 0.444 |
| Skin Sensitization: | 0.793 | Carcinogencity: | 0.949 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.2 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC004270 |  |
0.700 | D0FD0H |  |
0.296 | ||
| ENC004272 |  |
0.667 | D0V8PA |  |
0.229 | ||
| ENC004269 |  |
0.660 | D0E4WR |  |
0.227 | ||
| ENC004275 |  |
0.632 | D0D9NY |  |
0.225 | ||
| ENC004273 |  |
0.611 | D09ANG |  |
0.224 | ||
| ENC004274 |  |
0.607 | D0Z5BC |  |
0.224 | ||
| ENC005625 |  |
0.297 | D05VIX |  |
0.221 | ||
| ENC000254 |  |
0.296 | D09QEI |  |
0.220 | ||
| ENC005085 |  |
0.289 | D0UU9Y |  |
0.218 | ||
| ENC000454 |  |
0.281 | D0G2KD |  |
0.213 | ||