NPs Basic Information
|
Name |
4-hydroxybenzofuran-2(3H)-one
|
| Molecular Formula | C8H6O3 | |
| IUPAC Name* |
4-hydroxy-3H-1-benzofuran-2-one
|
|
| SMILES |
C1C2=C(C=CC=C2OC1=O)O
|
|
| InChI |
InChI=1S/C8H6O3/c9-6-2-1-3-7-5(6)4-8(10)11-7/h1-3,9H,4H2
|
|
| InChIKey |
ACOGZBZRKJIOGL-UHFFFAOYSA-N
|
|
| Synonyms |
2811-93-0; 4-hydroxybenzofuran-2(3H)-one; 4-HYDROXY-3H-1-BENZOFURAN-2-ONE; 4-hydroxybenzofuranone; SCHEMBL1429057; 4-hydroxy-3H-benzofuran-2-one; 4-hydroxy-1-benzofuran-2(3H)-one; ZINC39136339; 4-Hydroxy-1-benzo[b]furan-2(3H)-one; 4-hydroxy-2,3-dihydro-1-benzofuran-2-one; EN300-6812489
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|
| CAS | NA | |
| PubChem CID | 12355686 | |
| 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: | 150.13 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.447 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.659 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.228 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.969 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 93.34% |
| Volume Distribution (VD): | 0.511 | Fu: | 13.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.789 | CYP1A2-substrate: | 0.704 |
| CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.848 |
| CYP2D6-inhibitor: | 0.333 | CYP2D6-substrate: | 0.747 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 13.23 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.128 |
| Drug-inuced Liver Injury (DILI): | 0.643 | AMES Toxicity: | 0.51 |
| Rat Oral Acute Toxicity: | 0.479 | Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.59 | Carcinogencity: | 0.804 |
| Eye Corrosion: | 0.558 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.65 |
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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 | ||
| ENC002244 |  |
0.512 | D07HBX |  |
0.289 | ||
| ENC000681 |  |
0.500 | D01WJL |  |
0.250 | ||
| ENC002975 |  |
0.457 | D0C4YC |  |
0.250 | ||
| ENC005856 |  |
0.457 | D0E9CD |  |
0.245 | ||
| ENC004794 |  |
0.438 | D0S2BT |  |
0.245 | ||
| ENC002796 |  |
0.408 | D08ZEB |  |
0.240 | ||
| ENC000038 |  |
0.400 | D0Q5MQ |  |
0.239 | ||
| ENC002082 |  |
0.396 | D06DLI |  |
0.236 | ||
| ENC000856 |  |
0.396 | D09OQV |  |
0.234 | ||
| ENC000584 |  |
0.396 | D0R9EQ |  |
0.232 | ||