NPs Basic Information
|
Name |
Strepimidazole G
|
| Molecular Formula | C12H21N3O2 | |
| IUPAC Name* |
(7S)-1-(2-amino-1H-imidazol-5-yl)-8-hydroxy-7-methyloctan-1-one
|
|
| SMILES |
C[C@@H](CCCCCC(=O)C1=CN=C(N1)N)CO
|
|
| InChI |
InChI=1S/C12H21N3O2/c1-9(8-16)5-3-2-4-6-11(17)10-7-14-12(13)15-10/h7,9,16H,2-6,8H2,1H3,(H3,13,14,15)/t9-/m0/s1
|
|
| InChIKey |
YJEWPFGUWZOKFN-VIFPVBQESA-N
|
|
| Synonyms |
Strepimidazole G
|
|
| CAS | NA | |
| PubChem CID | 156580785 | |
| 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: | 1.6 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.479 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.131 | MDCK Permeability: | 0.00002660 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.855 |
| Human Intestinal Absorption (HIA): | 0.134 | 20% Bioavailability (F20%): | 0.033 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.883 | Plasma Protein Binding (PPB): | 24.51% |
| Volume Distribution (VD): | 0.707 | Fu: | 71.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.759 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.038 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.011 |
| CYP2D6-inhibitor: | 0.155 | CYP2D6-substrate: | 0.064 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.214 |
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ADMET: Excretion
| Clearance (CL): | 7.766 | Half-life (T1/2): | 0.931 |
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ADMET: Toxicity
| hERG Blockers: | 0.07 | Human Hepatotoxicity (H-HT): | 0.987 |
| Drug-inuced Liver Injury (DILI): | 0.928 | AMES Toxicity: | 0.236 |
| Rat Oral Acute Toxicity: | 0.666 | Maximum Recommended Daily Dose: | 0.562 |
| Skin Sensitization: | 0.874 | Carcinogencity: | 0.949 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.157 |
| 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 | ||
| ENC004274 |  |
0.750 | D0FD0H |  |
0.291 | ||
| ENC004272 |  |
0.750 | D0G2KD |  |
0.267 | ||
| ENC004273 |  |
0.692 | D07BYK |  |
0.260 | ||
| ENC004270 |  |
0.686 | D0P1RL |  |
0.255 | ||
| ENC004269 |  |
0.679 | D0E4WR |  |
0.242 | ||
| ENC004271 |  |
0.632 | D0Z5BC |  |
0.239 | ||
| ENC005085 |  |
0.338 | D06GWF |  |
0.237 | ||
| ENC005084 |  |
0.329 | D05ARP |  |
0.228 | ||
| ENC000551 |  |
0.324 | D0I4DQ |  |
0.221 | ||
| ENC002685 |  |
0.313 | D05PHH |  |
0.220 | ||