NPs Basic Information
|
Name |
2-(Acetoxymethyl)-3-(methoxycarbonyl)biphenylene
|
| Molecular Formula | C17H14O4 | |
| IUPAC Name* |
methyl 3-(acetyloxymethyl)biphenylene-2-carboxylate
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|
| SMILES |
CC(=O)OCC1=CC2=C(C=C1C(=O)OC)C3=CC=CC=C32
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| InChI |
InChI=1S/C17H14O4/c1-10(18)21-9-11-7-15-12-5-3-4-6-13(12)16(15)8-14(11)17(19)20-2/h3-8H,9H2,1-2H3
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|
| InChIKey |
QOYPSYSMHXCWMR-UHFFFAOYSA-N
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|
| Synonyms |
2-(Acetoxymethyl)-3-(methoxycarbonyl)biphenylene; 2-(acetoxymethyl)-3-(methoxycarbon yl)biphenylene; Methyl 3-[(acetyloxy)methyl]-2-biphenylenecarboxylate #
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|
| CAS | NA | |
| PubChem CID | 610255 | |
| 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: | 282.29 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.629 | MDCK Permeability: | 0.00002740 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.979 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.259 | Plasma Protein Binding (PPB): | 88.12% |
| Volume Distribution (VD): | 0.994 | Fu: | 6.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.245 |
| CYP2C19-inhibitor: | 0.895 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.329 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.071 | CYP2D6-substrate: | 0.497 |
| CYP3A4-inhibitor: | 0.409 | CYP3A4-substrate: | 0.223 |
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ADMET: Excretion
| Clearance (CL): | 3.453 | Half-life (T1/2): | 0.399 |
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ADMET: Toxicity
| hERG Blockers: | 0.115 | Human Hepatotoxicity (H-HT): | 0.326 |
| Drug-inuced Liver Injury (DILI): | 0.922 | AMES Toxicity: | 0.4 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.046 |
| Skin Sensitization: | 0.163 | Carcinogencity: | 0.305 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.586 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC000299 |  |
0.406 | D0GY5Z |  |
0.324 | ||
| ENC001356 |  |
0.406 | D08GJO |  |
0.323 | ||
| ENC001804 |  |
0.367 | D08JIV |  |
0.320 | ||
| ENC000308 |  |
0.364 | D0I2WV |  |
0.320 | ||
| ENC001805 |  |
0.361 | D03GET |  |
0.319 | ||
| ENC001345 |  |
0.352 | D09WKB |  |
0.314 | ||
| ENC003620 |  |
0.349 | D0S5CU |  |
0.314 | ||
| ENC000303 |  |
0.348 | D0E6OC |  |
0.313 | ||
| ENC000104 |  |
0.348 | D04OSE |  |
0.313 | ||
| ENC000154 |  |
0.338 | D0N1FS |  |
0.307 | ||