NPs Basic Information
|
Name |
Comoclathrin
|
| Molecular Formula | C12H10O4 | |
| IUPAC Name* |
1-[5-(2,4-dihydroxyphenyl)furan-2-yl]ethanone
|
|
| SMILES |
CC(=O)c1ccc(-c2ccc(O)cc2O)o1
|
|
| InChI |
InChI=1S/C12H10O4/c1-7(13)11-4-5-12(16-11)9-3-2-8(14)6-10(9)15/h2-6,14-15H,1H3
|
|
| InChIKey |
OYBMUBAHUYUGMW-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 218.21 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.758 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.725 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.854 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 94.91% |
| Volume Distribution (VD): | 0.441 | Fu: | 8.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.985 | CYP1A2-substrate: | 0.281 |
| CYP2C19-inhibitor: | 0.894 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.56 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.834 | CYP2D6-substrate: | 0.799 |
| CYP3A4-inhibitor: | 0.882 | CYP3A4-substrate: | 0.19 |
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ADMET: Excretion
| Clearance (CL): | 6.178 | Half-life (T1/2): | 0.83 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.09 |
| Drug-inuced Liver Injury (DILI): | 0.815 | AMES Toxicity: | 0.074 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.132 | Carcinogencity: | 0.646 |
| Eye Corrosion: | 0.037 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.44 |
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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 | ||
| ENC000344 |  |
0.460 | D08LFZ |  |
0.348 | ||
| ENC000069 |  |
0.404 | D0U5QK |  |
0.345 | ||
| ENC001562 |  |
0.393 | D0Y7PG |  |
0.324 | ||
| ENC000200 |  |
0.392 | D03UOT |  |
0.320 | ||
| ENC005996 |  |
0.391 | D04AIT |  |
0.308 | ||
| ENC001848 |  |
0.378 | D0B3QM |  |
0.306 | ||
| ENC000097 |  |
0.377 | D01CRB |  |
0.295 | ||
| ENC001533 |  |
0.370 | D0A1PX |  |
0.288 | ||
| ENC002587 |  |
0.364 | D02WAB |  |
0.286 | ||
| ENC002913 |  |
0.362 | D00KRE |  |
0.284 | ||