NPs Basic Information
|
Name |
3-(Hydroxymethyl)-5-methylfuran-2(5h)-one
|
| Molecular Formula | C6H8O3 | |
| IUPAC Name* |
4-(hydroxymethyl)-2-methyl-2H-furan-5-one
|
|
| SMILES |
CC1C=C(C(=O)O1)CO
|
|
| InChI |
InChI=1S/C6H8O3/c1-4-2-5(3-7)6(8)9-4/h2,4,7H,3H2,1H3
|
|
| InChIKey |
ILVYRDRXXOFFQQ-UHFFFAOYSA-N
|
|
| Synonyms |
3-(hydroxymethyl)-5-methylfuran-2(5h)-one; 6277-49-2; NSC34810; DTXSID80284003; NSC-34810
|
|
| CAS | 6277-49-2 | |
| PubChem CID | 234614 | |
| 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: | 128.13 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.515 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.78 | MDCK Permeability: | 0.00029628 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.056 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.717 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.156 | Plasma Protein Binding (PPB): | 64.71% |
| Volume Distribution (VD): | 0.922 | Fu: | 58.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.122 | CYP1A2-substrate: | 0.34 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.11 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.361 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.608 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.202 |
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ADMET: Excretion
| Clearance (CL): | 11.649 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.566 | AMES Toxicity: | 0.109 |
| Rat Oral Acute Toxicity: | 0.216 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.294 | Carcinogencity: | 0.869 |
| Eye Corrosion: | 0.031 | Eye Irritation: | 0.545 |
| 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 | ||
| ENC005106 |  |
0.526 | D07AHW |  |
0.250 | ||
| ENC005105 |  |
0.514 | D0Z8EX |  |
0.193 | ||
| ENC003800 |  |
0.421 | D0X7JN |  |
0.192 | ||
| ENC005800 |  |
0.390 | D0CL9S |  |
0.186 | ||
| ENC002367 |  |
0.381 | D07TQV |  |
0.179 | ||
| ENC002575 |  |
0.349 | D0Z9QR |  |
0.179 | ||
| ENC000951 |  |
0.317 | D0X5XU |  |
0.172 | ||
| ENC005799 |  |
0.304 | D0MM2L |  |
0.172 | ||
| ENC002310 |  |
0.300 | D0S9SD |  |
0.172 | ||
| ENC003677 |  |
0.292 | D0R2KF |  |
0.172 | ||