NPs Basic Information
|
Name |
4-methyl-5,6-dihydropyren-2-one
|
| Molecular Formula | C6H8O2 | |
| IUPAC Name* |
4-methyl-2,3-dihydropyran-6-one
|
|
| SMILES |
CC1=CC(=O)OCC1
|
|
| InChI |
InChI=1S/C6H8O2/c1-5-2-3-8-6(7)4-5/h4H,2-3H2,1H3
|
|
| InChIKey |
RPEASMBMVIKUTH-UHFFFAOYSA-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: | 112.13 | ALogp: | 0.9 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 8 | QED Weighted: | 0.441 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.328 | MDCK Permeability: | 0.00003750 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.461 |
| 30% Bioavailability (F30%): | 0.549 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.995 | Plasma Protein Binding (PPB): | 43.09% |
| Volume Distribution (VD): | 0.735 | Fu: | 70.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.898 | CYP1A2-substrate: | 0.689 |
| CYP2C19-inhibitor: | 0.803 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.295 | CYP2C9-substrate: | 0.696 |
| CYP2D6-inhibitor: | 0.066 | CYP2D6-substrate: | 0.424 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 5.526 | Half-life (T1/2): | 0.884 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.073 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.071 | Maximum Recommended Daily Dose: | 0.341 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.453 |
| Eye Corrosion: | 0.965 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.261 |
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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 | ||
 |
D0Z8AA |  |
0.417 | ||||
|
D0Q5MQ |  |
0.194 | ||||
|
D00EEL |  |
0.186 | ||||
|
D0U0KW |  |
0.185 | ||||
|
D0TY5N |  |
0.180 | ||||
|
D03CUF |  |
0.175 | ||||
|
D0N0OU |  |
0.171 | ||||
|
D0Z8SF |  |
0.167 | ||||
|
D0K7LU |  |
0.164 | ||||
|
D0L1WV |  |
0.164 | ||||