NPs Basic Information
|
Name |
3-(5-Oxo-2,5-dihydrofuran-3-yl)propanoic acid
|
| Molecular Formula | C7H8O4 | |
| IUPAC Name* |
3-(5-oxo-2H-furan-3-yl)propanoic acid
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|
| SMILES |
C1C(=CC(=O)O1)CCC(=O)O
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|
| InChI |
InChI=1S/C7H8O4/c8-6(9)2-1-5-3-7(10)11-4-5/h3H,1-2,4H2,(H,8,9)
|
|
| InChIKey |
XUQCBYZGDYEWOH-UHFFFAOYSA-N
|
|
| Synonyms |
3-(5-oxo-2,5-dihydrofuran-3-yl)propanoic acid
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|
| CAS | NA | |
| PubChem CID | 146020720 | |
| 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: | 156.14 | ALogp: | -0.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.616 | MDCK Permeability: | 0.00005600 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.147 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.117 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.081 | Plasma Protein Binding (PPB): | 87.14% |
| Volume Distribution (VD): | 0.309 | Fu: | 22.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.068 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.046 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.877 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.236 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.039 |
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ADMET: Excretion
| Clearance (CL): | 11.659 | Half-life (T1/2): | 0.937 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.218 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.236 | Maximum Recommended Daily Dose: | 0.066 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.808 |
| Eye Corrosion: | 0.855 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.139 |
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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 | ||
| ENC006064 |  |
0.538 | D06VNK |  |
0.282 | ||
| ENC003726 |  |
0.476 | D0EP8X |  |
0.263 | ||
| ENC003607 |  |
0.413 | D0Y7ZD |  |
0.262 | ||
| ENC002479 |  |
0.360 | D0O4GY |  |
0.256 | ||
| ENC005910 |  |
0.300 | D00ENY |  |
0.250 | ||
| ENC004113 |  |
0.300 | D0R3QY |  |
0.233 | ||
| ENC004522 |  |
0.300 | D06AAP |  |
0.231 | ||
| ENC000004 |  |
0.298 | D0FD0H |  |
0.227 | ||
| ENC004110 |  |
0.295 | D0X7JN |  |
0.214 | ||
| ENC004249 |  |
0.286 | D0Z0MG |  |
0.212 | ||