NPs Basic Information
|
Name |
Izumiphenazine C
|
| Molecular Formula | C20H15N3O3 | |
| IUPAC Name* |
4-[(6-hydroxyphenazin-1-yl)-methylamino]benzoic acid
|
|
| SMILES |
CN(C1=CC=C(C=C1)C(=O)O)C2=CC=CC3=C2N=C4C=CC=C(C4=N3)O
|
|
| InChI |
InChI=1S/C20H15N3O3/c1-23(13-10-8-12(9-11-13)20(25)26)16-6-2-4-14-18(16)21-15-5-3-7-17(24)19(15)22-14/h2-11,24H,1H3,(H,25,26)
|
|
| InChIKey |
REOKRAKOSOITAV-UHFFFAOYSA-N
|
|
| Synonyms |
Izumiphenazine C; CHEBI:70230; CHEMBL1651327; Q27138570
|
|
| CAS | NA | |
| PubChem CID | 136054934 | |
| ChEMBL ID | CHEMBL1651327 |
*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: | 345.4 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 86.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.528 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.05 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 96.82% |
| Volume Distribution (VD): | 0.334 | Fu: | 1.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.255 | CYP1A2-substrate: | 0.214 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.349 | CYP2C9-substrate: | 0.092 |
| CYP2D6-inhibitor: | 0.682 | CYP2D6-substrate: | 0.089 |
| CYP3A4-inhibitor: | 0.08 | CYP3A4-substrate: | 0.171 |
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ADMET: Excretion
| Clearance (CL): | 1.311 | Half-life (T1/2): | 0.799 |
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ADMET: Toxicity
| hERG Blockers: | 0.137 | Human Hepatotoxicity (H-HT): | 0.828 |
| Drug-inuced Liver Injury (DILI): | 0.989 | AMES Toxicity: | 0.356 |
| Rat Oral Acute Toxicity: | 0.318 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.188 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.848 |
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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 | ||
| ENC002351 |  |
0.310 | D0Q5UQ |  |
0.426 | ||
| ENC001962 |  |
0.310 | D0D5SQ |  |
0.318 | ||
| ENC003201 |  |
0.308 | D0L0SW |  |
0.314 | ||
| ENC003644 |  |
0.306 | D05FGG |  |
0.313 | ||
| ENC002352 |  |
0.298 | D04VKS |  |
0.308 | ||
| ENC000996 |  |
0.297 | D00PEH |  |
0.307 | ||
| ENC000007 |  |
0.295 | D0M7JT |  |
0.301 | ||
| ENC004888 |  |
0.292 | D06FOU |  |
0.298 | ||
| ENC000087 |  |
0.292 | D02ZTJ |  |
0.297 | ||
| ENC003516 |  |
0.290 | D0N6RF |  |
0.292 | ||