NPs Basic Information
|
Name |
4-Amino-5-imidazole carboxamide,N,N,O-tris(trimethylsilyl)-
|
| Molecular Formula | C13H30N4OSi3 | |
| IUPAC Name* |
trimethylsilyl 1-trimethylsilyl-5-(trimethylsilylamino)imidazole-4-carboximidate
|
|
| SMILES |
C[Si](C)(C)NC1=C(N=CN1[Si](C)(C)C)C(=N)O[Si](C)(C)C
|
|
| InChI |
InChI=1S/C13H30N4OSi3/c1-19(2,3)16-13-11(12(14)18-21(7,8)9)15-10-17(13)20(4,5)6/h10,14,16H,1-9H3
|
|
| InChIKey |
JULGVFKMMQVZOG-UHFFFAOYSA-N
|
|
| Synonyms |
4-Amino-5-imidazole carboxamide,N,N,O- tris(trimethylsilyl)-; Trimethylsilyl 1-(trimethylsilyl)-5-[(trimethylsilyl)amino]-1H-imidazole-4-carboximidoate #
|
|
| CAS | NA | |
| PubChem CID | 553848 | |
| 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: | 342.66 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 62.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.466 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.418 | MDCK Permeability: | 0.00026566 |
| Pgp-inhibitor: | 0.162 | Pgp-substrate: | 0.99 |
| Human Intestinal Absorption (HIA): | 0.998 | 20% Bioavailability (F20%): | 0.327 |
| 30% Bioavailability (F30%): | 0.016 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 85.64% |
| Volume Distribution (VD): | 2.062 | Fu: | 27.66% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.642 | CYP1A2-substrate: | 0.988 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.047 | CYP2C9-substrate: | 0.129 |
| CYP2D6-inhibitor: | 0.146 | CYP2D6-substrate: | 0.153 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.19 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.244 | Half-life (T1/2): | 0.878 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.743 |
| Drug-inuced Liver Injury (DILI): | 0.304 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.713 | Carcinogencity: | 0.438 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.558 |
| Respiratory Toxicity: | 0.984 |
——————————————————————————————————————————
*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 | ||
| ENC001149 |  |
0.349 | D0C8EU |  |
0.138 | ||
| ENC001123 |  |
0.349 | D0D5GD |  |
0.129 | ||
| ENC001404 |  |
0.342 | D0B3HD |  |
0.125 | ||
| ENC001122 |  |
0.321 | D01JFT |  |
0.124 | ||
| ENC001270 |  |
0.307 | D0L5FY |  |
0.121 | ||
| ENC000530 |  |
0.284 | D07XYV |  |
0.120 | ||
| ENC001182 |  |
0.283 | D08USJ |  |
0.118 | ||
| ENC001785 |  |
0.236 | D0B0SH |  |
0.117 | ||
| ENC000373 |  |
0.228 | D0ML1F |  |
0.115 | ||
| ENC001784 |  |
0.224 | D09QEI |  |
0.115 | ||