NPs Basic Information
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Name |
5-(3-Methoxy-3-oxopropyl)-furan-2-carboxylic acid
|
| Molecular Formula | C9H10O5 | |
| IUPAC Name* |
5-(3-methoxy-3-oxopropyl)furan-2-carboxylic acid
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|
| SMILES |
COC(=O)CCC1=CC=C(O1)C(=O)O
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|
| InChI |
InChI=1S/C9H10O5/c1-13-8(10)5-3-6-2-4-7(14-6)9(11)12/h2,4H,3,5H2,1H3,(H,11,12)
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|
| InChIKey |
QSGYIHKOMDFVDJ-UHFFFAOYSA-N
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|
| Synonyms |
5-(3-methoxy-3-oxopropyl)-furan-2-carboxylic acid
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|
| CAS | NA | |
| PubChem CID | 131318755 | |
| 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: | 198.17 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.742 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.611 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.498 | Plasma Protein Binding (PPB): | 64.41% |
| Volume Distribution (VD): | 0.225 | Fu: | 55.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.469 |
| CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.624 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.233 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 4.978 | Half-life (T1/2): | 0.946 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.092 |
| Drug-inuced Liver Injury (DILI): | 0.737 | AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.111 | Carcinogencity: | 0.503 |
| Eye Corrosion: | 0.057 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.057 |
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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 | ||
| ENC000748 |  |
0.512 | D0OL6O |  |
0.333 | ||
| ENC000735 |  |
0.419 | D0GY5Z |  |
0.304 | ||
| ENC005253 |  |
0.393 | D03XTC |  |
0.297 | ||
| ENC005755 |  |
0.393 | D02AQY |  |
0.267 | ||
| ENC002479 |  |
0.382 | D06TNL |  |
0.257 | ||
| ENC001324 |  |
0.375 | D0U0OT |  |
0.238 | ||
| ENC004365 |  |
0.357 | D06VNK |  |
0.234 | ||
| ENC004288 |  |
0.355 | D06FVX |  |
0.233 | ||
| ENC004525 |  |
0.348 | D0N3UL |  |
0.230 | ||
| ENC004483 |  |
0.333 | D05CKR |  |
0.229 | ||