NPs Basic Information
|
Name |
methyltriaceticlactone
|
| Molecular Formula | C7H8O3 | |
| IUPAC Name* |
4-hydroxy-3,6-dimethylpyran-2-one
|
|
| SMILES |
Cc1cc(O)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3
|
|
| InChIKey |
VVBIGJOVPZMWGU-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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|
|---|
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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: | 140.14 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.633 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.033 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.436 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 79.13% |
| Volume Distribution (VD): | 0.6 | Fu: | 28.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.359 | CYP1A2-substrate: | 0.781 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.422 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.709 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.592 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.233 |
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ADMET: Excretion
| Clearance (CL): | 7.401 | Half-life (T1/2): | 0.808 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.605 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.409 | Carcinogencity: | 0.751 |
| Eye Corrosion: | 0.827 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.1 |
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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 | ||
| ENC006097 |  |
0.538 | D0FA2O |  |
0.304 | ||
| ENC002813 |  |
0.538 | D0N0OU |  |
0.268 | ||
| ENC001940 |  |
0.535 | D06GIP |  |
0.250 | ||
| ENC004625 |  |
0.488 | D0G4KG |  |
0.234 | ||
| ENC001518 |  |
0.467 | D0S5CH |  |
0.224 | ||
| ENC001622 |  |
0.467 | D0E9CD |  |
0.217 | ||
| ENC004199 |  |
0.467 | D08ZEB |  |
0.213 | ||
| ENC005178 |  |
0.455 | D09EBS |  |
0.203 | ||
| ENC002803 |  |
0.447 | D0C4YC |  |
0.196 | ||
| ENC004989 |  |
0.447 | D01WJL |  |
0.196 | ||