NPs Basic Information
|
Name |
Strepimidazole B
|
| Molecular Formula | C11H19N3O | |
| IUPAC Name* |
1-(2-amino-1H-imidazol-5-yl)octan-1-one
|
|
| SMILES |
CCCCCCCC(=O)C1=CN=C(N1)N
|
|
| InChI |
InChI=1S/C11H19N3O/c1-2-3-4-5-6-7-10(15)9-8-13-11(12)14-9/h8H,2-7H2,1H3,(H3,12,13,14)
|
|
| InChIKey |
KMWAVJRLCKAYGI-UHFFFAOYSA-N
|
|
| Synonyms |
Strepimidazole B
|
|
| CAS | NA | |
| PubChem CID | 156580779 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 71.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.534 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.994 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.973 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.864 |
| 30% Bioavailability (F30%): | 0.046 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.933 | Plasma Protein Binding (PPB): | 63.77% |
| Volume Distribution (VD): | 0.793 | Fu: | 50.43% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.114 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.277 | CYP2C19-substrate: | 0.042 |
| CYP2C9-inhibitor: | 0.098 | CYP2C9-substrate: | 0.016 |
| CYP2D6-inhibitor: | 0.123 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.243 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.576 | Half-life (T1/2): | 0.912 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.199 | Human Hepatotoxicity (H-HT): | 0.982 |
| Drug-inuced Liver Injury (DILI): | 0.85 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.844 | Maximum Recommended Daily Dose: | 0.884 |
| Skin Sensitization: | 0.813 | Carcinogencity: | 0.915 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.243 |
| Respiratory Toxicity: | 0.96 |
——————————————————————————————————————————
*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 |  |
0.929 | D0AY9Q |  |
0.313 | ||
| ENC004272 |  |
0.686 | D03ZJE |  |
0.295 | ||
| ENC004275 |  |
0.679 | D0FD0H |  |
0.294 | ||
| ENC004271 |  |
0.660 | D0E4WR |  |
0.283 | ||
| ENC004274 |  |
0.654 | D0Z5BC |  |
0.279 | ||
| ENC004273 |  |
0.627 | D0XN8C |  |
0.278 | ||
| ENC000687 |  |
0.500 | D07ILQ |  |
0.275 | ||
| ENC000030 |  |
0.468 | D0O1PH |  |
0.271 | ||
| ENC000454 |  |
0.468 | D0G2KD |  |
0.268 | ||
| ENC000722 |  |
0.442 | D0O1TC |  |
0.265 | ||