NPs Basic Information
|
Name |
Strepimidazole D
|
| Molecular Formula | C12H21N3O | |
| IUPAC Name* |
1-(2-amino-1H-imidazol-5-yl)-7-methyloctan-1-one
|
|
| SMILES |
CC(C)CCCCCC(=O)C1=CN=C(N1)N
|
|
| InChI |
InChI=1S/C12H21N3O/c1-9(2)6-4-3-5-7-11(16)10-8-14-12(13)15-10/h8-9H,3-7H2,1-2H3,(H3,13,14,15)
|
|
| InChIKey |
KVGKCAZQEZOQCK-UHFFFAOYSA-N
|
|
| Synonyms |
Strepimidazole D
|
|
| CAS | NA | |
| PubChem CID | 156580782 | |
| 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: | 223.31 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.548 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.941 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.933 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.084 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.937 | Plasma Protein Binding (PPB): | 66.47% |
| Volume Distribution (VD): | 0.858 | Fu: | 41.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.14 | CYP1A2-substrate: | 0.858 |
| CYP2C19-inhibitor: | 0.313 | CYP2C19-substrate: | 0.043 |
| CYP2C9-inhibitor: | 0.251 | CYP2C9-substrate: | 0.019 |
| CYP2D6-inhibitor: | 0.329 | CYP2D6-substrate: | 0.061 |
| CYP3A4-inhibitor: | 0.08 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 6.884 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.193 | Human Hepatotoxicity (H-HT): | 0.982 |
| Drug-inuced Liver Injury (DILI): | 0.885 | AMES Toxicity: | 0.152 |
| Rat Oral Acute Toxicity: | 0.856 | Maximum Recommended Daily Dose: | 0.862 |
| Skin Sensitization: | 0.746 | Carcinogencity: | 0.924 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.195 |
| Respiratory Toxicity: | 0.959 |
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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 | ||
| ENC004273 |  |
0.932 | D0FD0H |  |
0.283 | ||
| ENC004274 |  |
0.760 | D0G2KD |  |
0.277 | ||
| ENC004275 |  |
0.750 | D04QJD |  |
0.244 | ||
| ENC004270 |  |
0.729 | D05MFA |  |
0.241 | ||
| ENC004269 |  |
0.686 | D03LGG |  |
0.235 | ||
| ENC004271 |  |
0.667 | D0U5CE |  |
0.235 | ||
| ENC001274 |  |
0.393 | D06GWF |  |
0.231 | ||
| ENC000459 |  |
0.365 | D00DEF |  |
0.228 | ||
| ENC000916 |  |
0.358 | D09QEI |  |
0.225 | ||
| ENC005085 |  |
0.352 | D0UU9Y |  |
0.224 | ||