NPs Basic Information
|
Name |
3-(1-hydroxyethyl)-4-methyl dihydrofuran-2(3H)-one
|
| Molecular Formula | C7H12O3 | |
| IUPAC Name* |
3-(1-hydroxyethyl)-4-methyloxolan-2-one
|
|
| SMILES |
CC(O)C1C(=O)OCC1C
|
|
| InChI |
InChI=1S/C7H12O3/c1-4-3-10-7(9)6(4)5(2)8/h4-6,8H,3H2,1-2H3/t4-,5+,6-/m1/s1
|
|
| InChIKey |
POKADFGKQLIDGO-NGJCXOISSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 144.17 | ALogp: | 0.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.547 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.479 | MDCK Permeability: | 0.00030931 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.424 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.953 | Plasma Protein Binding (PPB): | 9.34% |
| Volume Distribution (VD): | 0.915 | Fu: | 82.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.394 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.851 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.366 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.394 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.33 |
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ADMET: Excretion
| Clearance (CL): | 8.868 | Half-life (T1/2): | 0.81 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.124 |
| Drug-inuced Liver Injury (DILI): | 0.204 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.142 |
| Eye Corrosion: | 0.068 | Eye Irritation: | 0.79 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC001081 |  |
0.341 | D02IIW |  |
0.238 | ||
| ENC000051 |  |
0.289 | D06HLY |  |
0.236 | ||
| ENC004135 |  |
0.283 | D0H3TD |  |
0.212 | ||
| ENC003753 |  |
0.279 | D0E7QN |  |
0.211 | ||
| ENC002367 |  |
0.277 | D0S8LV |  |
0.205 | ||
| ENC004973 |  |
0.275 | D01JQJ |  |
0.205 | ||
| ENC005909 |  |
0.271 | D0O5FY |  |
0.203 | ||
| ENC004712 |  |
0.271 | D04CSZ |  |
0.196 | ||
| ENC002574 |  |
0.269 | D03QWT |  |
0.195 | ||
| ENC004741 |  |
0.268 | D0Z8AA |  |
0.188 | ||