NPs Basic Information
|
Name |
3,4-dihydro-5′-[(1R)-1-hydroxymethylethyl][2,2′-bifuran]-5(2H)-one
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| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
5-[5-(1-methoxyethyl)furan-2-yl]oxolan-2-one
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|
| SMILES |
COC(C)c1ccc(C2CCC(=O)O2)o1
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|
| InChI |
InChI=1S/C11H14O4/c1-7(13-2)8-3-4-9(14-8)10-5-6-11(12)15-10/h3-4,7,10H,5-6H2,1-2H3/t7-,10?/m0/s1
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|
| InChIKey |
AJLZGQWGVBRJHY-BYDSUWOYSA-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: | 210.23 | ALogp: | 2.4 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.564 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.983 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.799 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.417 | Plasma Protein Binding (PPB): | 80.70% |
| Volume Distribution (VD): | 2.345 | Fu: | 22.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.1 | CYP1A2-substrate: | 0.593 |
| CYP2C19-inhibitor: | 0.168 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.053 | CYP2C9-substrate: | 0.197 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.611 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.503 |
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ADMET: Excretion
| Clearance (CL): | 6.264 | Half-life (T1/2): | 0.782 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.681 |
| Drug-inuced Liver Injury (DILI): | 0.812 | AMES Toxicity: | 0.237 |
| Rat Oral Acute Toxicity: | 0.336 | Maximum Recommended Daily Dose: | 0.295 |
| Skin Sensitization: | 0.118 | Carcinogencity: | 0.653 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.036 |
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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 | ||
| ENC005254 |  |
0.723 | D0X5KF |  |
0.235 | ||
| ENC001329 |  |
0.333 | D03SKD |  |
0.216 | ||
| ENC003462 |  |
0.306 | D0L1WV |  |
0.213 | ||
| ENC004714 |  |
0.302 | D02DPU |  |
0.208 | ||
| ENC003112 |  |
0.302 | D08SKH |  |
0.205 | ||
| ENC000238 |  |
0.298 | D04JHN |  |
0.200 | ||
| ENC004298 |  |
0.278 | D07MGA |  |
0.198 | ||
| ENC001823 |  |
0.277 | D0K7LU |  |
0.197 | ||
| ENC006021 |  |
0.268 | D0TY5N |  |
0.197 | ||
| ENC004821 |  |
0.266 | D0L1JW |  |
0.196 | ||