NPs Basic Information
|
Name |
5-[(1R)-1-hydroxyethyl]-γ-oxofuran-2-butanoate
|
| Molecular Formula | C10H12O5 | |
| IUPAC Name* |
4-[5-(1-hydroxyethyl)furan-2-yl]-4-oxobutanoicacid
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|
| SMILES |
CC(O)c1ccc(C(=O)CCC(=O)O)o1
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|
| InChI |
InChI=1S/C10H12O5/c1-6(11)8-3-4-9(15-8)7(12)2-5-10(13)14/h3-4,6,11H,2,5H2,1H3,(H,13,14)/t6-/m0/s1
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|
| InChIKey |
QZPMJUUYIRZJKD-LURJTMIESA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 212.2 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.727 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.894 | MDCK Permeability: | 0.00007130 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.306 |
| Human Intestinal Absorption (HIA): | 0.079 | 20% Bioavailability (F20%): | 0.114 |
| 30% Bioavailability (F30%): | 0.972 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.109 | Plasma Protein Binding (PPB): | 74.42% |
| Volume Distribution (VD): | 0.243 | Fu: | 32.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.118 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.084 |
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ADMET: Excretion
| Clearance (CL): | 2.576 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.259 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.079 |
| Skin Sensitization: | 0.078 | Carcinogencity: | 0.523 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.393 |
| 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 | ||
 |
D06VNK |  |
0.364 | ||||
|
D06LHG |  |
0.324 | ||||
|
D0Y7ZD |  |
0.313 | ||||
|
D0O4GY |  |
0.306 | ||||
|
D00ENY |  |
0.300 | ||||
|
D07SJT |  |
0.279 | ||||
|
D02AQY |  |
0.279 | ||||
|
D03CEF |  |
0.267 | ||||
|
D0Z0MG |  |
0.259 | ||||
|
D0RA5Q |  |
0.253 | ||||