NPs Basic Information
|
Name |
5-Acetoxymethylfuran-3-carboxylic acid
|
| Molecular Formula | C8H8O5 | |
| IUPAC Name* |
5-(acetyloxymethyl)furan-3-carboxylic acid
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|
| SMILES |
CC(=O)OCC1=CC(=CO1)C(=O)O
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|
| InChI |
InChI=1S/C8H8O5/c1-5(9)12-4-7-2-6(3-13-7)8(10)11/h2-3H,4H2,1H3,(H,10,11)
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|
| InChIKey |
YVKUULHZJZWUTP-UHFFFAOYSA-N
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|
| Synonyms |
5-acetoxymethylfuran-3-carboxylic acid
|
|
| CAS | NA | |
| PubChem CID | 139584296 | |
| 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: | 184.15 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.72 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.21 | MDCK Permeability: | 0.00007850 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.2 | 20% Bioavailability (F20%): | 0.107 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.297 | Plasma Protein Binding (PPB): | 52.31% |
| Volume Distribution (VD): | 0.263 | Fu: | 71.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.087 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.109 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.106 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 3.667 | Half-life (T1/2): | 0.951 |
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ADMET: Toxicity
| hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.222 |
| Drug-inuced Liver Injury (DILI): | 0.86 | AMES Toxicity: | 0.139 |
| Rat Oral Acute Toxicity: | 0.408 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.117 | Carcinogencity: | 0.593 |
| Eye Corrosion: | 0.054 | Eye Irritation: | 0.935 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC002334 |  |
0.550 | D0GY5Z |  |
0.321 | ||
| ENC005611 |  |
0.531 | D0G4JI |  |
0.263 | ||
| ENC002433 |  |
0.488 | D01ZEC |  |
0.260 | ||
| ENC004766 |  |
0.458 | D01PLN |  |
0.259 | ||
| ENC005612 |  |
0.364 | D02AQY |  |
0.259 | ||
| ENC005024 |  |
0.346 | D07WZH |  |
0.244 | ||
| ENC003372 |  |
0.327 | D01DSP |  |
0.242 | ||
| ENC006096 |  |
0.321 | D0N1FS |  |
0.227 | ||
| ENC000073 |  |
0.321 | D06NVJ |  |
0.224 | ||
| ENC004157 |  |
0.317 | D06XGW |  |
0.224 | ||