NPs Basic Information
|
Name |
Furan-2,4-dicarboxylic acid
|
| Molecular Formula | C6H4O5 | |
| IUPAC Name* |
furan-2,4-dicarboxylic acid
|
|
| SMILES |
C1=C(OC=C1C(=O)O)C(=O)O
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|
| InChI |
InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)
|
|
| InChIKey |
JOTDFEIYNHTJHZ-UHFFFAOYSA-N
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|
| Synonyms |
2,4-furandicarboxylic acid; furan-2,4-dicarboxylic acid; 4282-28-4; furan-2,4-dicarboxylicacid; SCHEMBL69933; DTXSID30624273; MFCD00159521; ZINC15219937; AKOS015856033; AM806362; AS-39436; DB-070349; CS-0309016; FT-0718824; EN300-151686; AQ-358/42007312
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|
| CAS | 4282-28-4 | |
| PubChem CID | 22280328 | |
| 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: | 156.09 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.668 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.713 | MDCK Permeability: | 0.00003330 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.272 | 20% Bioavailability (F20%): | 0.464 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.145 | Plasma Protein Binding (PPB): | 67.24% |
| Volume Distribution (VD): | 0.294 | Fu: | 46.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.05 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.031 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.056 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.058 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.012 |
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ADMET: Excretion
| Clearance (CL): | 1.652 | Half-life (T1/2): | 0.958 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.373 |
| Drug-inuced Liver Injury (DILI): | 0.779 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.221 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.106 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.067 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.317 |
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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 |  |
0.514 | D0C4YC |  |
0.261 | ||
| ENC003614 |  |
0.488 | D01WJL |  |
0.261 | ||
| ENC000202 |  |
0.419 | D06VNK |  |
0.256 | ||
| ENC000764 |  |
0.365 | D06NVJ |  |
0.256 | ||
| ENC000055 |  |
0.356 | D0GY5Z |  |
0.255 | ||
| ENC000348 |  |
0.356 | D07HBX |  |
0.244 | ||
| ENC000162 |  |
0.342 | D06FVX |  |
0.244 | ||
| ENC000748 |  |
0.333 | D00KRE |  |
0.236 | ||
| ENC005619 |  |
0.322 | D0G4JI |  |
0.235 | ||
| ENC000002 |  |
0.318 | D01GYK |  |
0.233 | ||