NPs Basic Information
|
Name |
3(2H)-Benzofuranone, 2,5-dimethyl-
|
| Molecular Formula | C10H10O2 | |
| IUPAC Name* |
2,5-dimethyl-1-benzofuran-3-one
|
|
| SMILES |
CC1C(=O)C2=C(O1)C=CC(=C2)C
|
|
| InChI |
InChI=1S/C10H10O2/c1-6-3-4-9-8(5-6)10(11)7(2)12-9/h3-5,7H,1-2H3
|
|
| InChIKey |
DQPPICLXWCIFKG-UHFFFAOYSA-N
|
|
| Synonyms |
2,5-Dimethylbenzofuran-3(2H)-one; 54365-77-4; 3(2H)-Benzofuranone, 2,5-dimethyl-; SCHEMBL69719; 2,5-Dimethyl-3(2H)-benzofuranone; AKOS010990448; 2,5-Dimethyl-1-benzofuran-3(2H)-one #
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|
| CAS | NA | |
| PubChem CID | 595521 | |
| 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: | 162.18 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 12 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.799 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.177 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.132 | Plasma Protein Binding (PPB): | 95.21% |
| Volume Distribution (VD): | 0.508 | Fu: | 6.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.95 |
| CYP2C19-inhibitor: | 0.649 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.28 | CYP2C9-substrate: | 0.821 |
| CYP2D6-inhibitor: | 0.462 | CYP2D6-substrate: | 0.91 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.511 |
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ADMET: Excretion
| Clearance (CL): | 13.081 | Half-life (T1/2): | 0.651 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.354 |
| Drug-inuced Liver Injury (DILI): | 0.678 | AMES Toxicity: | 0.107 |
| Rat Oral Acute Toxicity: | 0.694 | Maximum Recommended Daily Dose: | 0.344 |
| Skin Sensitization: | 0.617 | Carcinogencity: | 0.758 |
| Eye Corrosion: | 0.133 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.347 |
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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 | ||
| ENC000821 |  |
0.418 | D06GIP |  |
0.319 | ||
| ENC001823 |  |
0.370 | D0S5CH |  |
0.279 | ||
| ENC004792 |  |
0.367 | D08ZEB |  |
0.255 | ||
| ENC000552 |  |
0.364 | D03GET |  |
0.255 | ||
| ENC000649 |  |
0.364 | D05VIX |  |
0.246 | ||
| ENC000180 |  |
0.357 | D0J6WW |  |
0.243 | ||
| ENC002796 |  |
0.340 | D0Y9ZE |  |
0.238 | ||
| ENC000498 |  |
0.333 | D02WCI |  |
0.237 | ||
| ENC000734 |  |
0.333 | D01PZD |  |
0.235 | ||
| ENC000172 |  |
0.333 | D0N0OU |  |
0.229 | ||