NPs Basic Information
|
Name |
2,3-Dihydro-5-methoxy-2-methylchromen-4-one
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
5-methoxy-2-methyl-2,3-dihydrochromen-4-one
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|
| SMILES |
CC1CC(=O)C2=C(O1)C=CC=C2OC
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| InChI |
InChI=1S/C11H12O3/c1-7-6-8(12)11-9(13-2)4-3-5-10(11)14-7/h3-5,7H,6H2,1-2H3
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|
| InChIKey |
XTAMLDAUJXMPMY-UHFFFAOYSA-N
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|
| Synonyms |
CHEMBL4449657; DTXSID801026770; 2,3-dihydro-5-methoxy-2-methylchromen-4-one; 2,3-Dihydro-5-methoxy-2-methyl-4H-1-benzopyran-4-one; 5-methoxy-2-methyl-2,3-dihydro-4H-1-benzopyran-4-one; 119840-39-0
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|
| CAS | 119840-39-0 | |
| PubChem CID | 15608569 | |
| ChEMBL ID | CHEMBL4449657 |
*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: | 192.21 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.686 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.506 | MDCK Permeability: | 0.00002770 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.92 | Plasma Protein Binding (PPB): | 66.98% |
| Volume Distribution (VD): | 0.664 | Fu: | 17.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.939 | CYP1A2-substrate: | 0.824 |
| CYP2C19-inhibitor: | 0.825 | CYP2C19-substrate: | 0.812 |
| CYP2C9-inhibitor: | 0.22 | CYP2C9-substrate: | 0.853 |
| CYP2D6-inhibitor: | 0.611 | CYP2D6-substrate: | 0.875 |
| CYP3A4-inhibitor: | 0.219 | CYP3A4-substrate: | 0.324 |
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ADMET: Excretion
| Clearance (CL): | 9.071 | Half-life (T1/2): | 0.357 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.847 | AMES Toxicity: | 0.594 |
| Rat Oral Acute Toxicity: | 0.408 | Maximum Recommended Daily Dose: | 0.048 |
| Skin Sensitization: | 0.168 | Carcinogencity: | 0.922 |
| Eye Corrosion: | 0.026 | Eye Irritation: | 0.819 |
| Respiratory Toxicity: | 0.679 |
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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 | ||
| ENC005856 |  |
0.667 | D07MGA |  |
0.351 | ||
| ENC002975 |  |
0.667 | D08CCE |  |
0.303 | ||
| ENC004821 |  |
0.660 | D0L1WV |  |
0.294 | ||
| ENC005942 |  |
0.660 | D0E9CD |  |
0.278 | ||
| ENC005578 |  |
0.660 | D0X5KF |  |
0.275 | ||
| ENC001451 |  |
0.660 | D03SKD |  |
0.268 | ||
| ENC003969 |  |
0.529 | D00IUG |  |
0.260 | ||
| ENC005842 |  |
0.529 | D03DIG |  |
0.259 | ||
| ENC004394 |  |
0.529 | D0R9VR |  |
0.253 | ||
| ENC005841 |  |
0.529 | D0C1SF |  |
0.253 | ||