NPs Basic Information
|
Name |
5-hydroxy-2-methyl-4H-chromen-4-one
|
| Molecular Formula | C10H8O3 | |
| IUPAC Name* |
5-hydroxy-2-methylchromen-4-one
|
|
| SMILES |
CC1=CC(=O)C2=C(C=CC=C2O1)O
|
|
| InChI |
InChI=1S/C10H8O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-5,11H,1H3
|
|
| InChIKey |
WELXSIFHTDZTJK-UHFFFAOYSA-N
|
|
| Synonyms |
5-hydroxy-2-methylchromone; 1130-62-7; 5-hydroxy-2-methyl-4H-chromen-4-one; 2-Methyl-5-hydroxychromone; SCHEMBL620145; ZINC338212; DB-123993
|
|
| CAS | NA | |
| PubChem CID | 821390 | |
| 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: | 176.17 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.67 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.703 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.972 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.736 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.088 | Plasma Protein Binding (PPB): | 87.49% |
| Volume Distribution (VD): | 0.609 | Fu: | 17.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.978 | CYP1A2-substrate: | 0.947 |
| CYP2C19-inhibitor: | 0.524 | CYP2C19-substrate: | 0.303 |
| CYP2C9-inhibitor: | 0.315 | CYP2C9-substrate: | 0.909 |
| CYP2D6-inhibitor: | 0.32 | CYP2D6-substrate: | 0.859 |
| CYP3A4-inhibitor: | 0.174 | CYP3A4-substrate: | 0.294 |
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ADMET: Excretion
| Clearance (CL): | 4.063 | Half-life (T1/2): | 0.741 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.564 | AMES Toxicity: | 0.481 |
| Rat Oral Acute Toxicity: | 0.104 | Maximum Recommended Daily Dose: | 0.206 |
| Skin Sensitization: | 0.759 | Carcinogencity: | 0.786 |
| Eye Corrosion: | 0.454 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.342 |
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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 | ||
| ENC004823 |  |
0.574 | D04AIT |  |
0.343 | ||
| ENC005716 |  |
0.540 | D0G4KG |  |
0.328 | ||
| ENC005717 |  |
0.540 | D06GCK |  |
0.296 | ||
| ENC001617 |  |
0.510 | D08ZEB |  |
0.288 | ||
| ENC004887 |  |
0.509 | D03GET |  |
0.286 | ||
| ENC004883 |  |
0.509 | D07HBX |  |
0.286 | ||
| ENC001518 |  |
0.490 | D0QV5T |  |
0.280 | ||
| ENC003365 |  |
0.481 | D0K8KX |  |
0.280 | ||
| ENC006031 |  |
0.463 | D0Z3DY |  |
0.276 | ||
| ENC002671 |  |
0.446 | D06GIP |  |
0.275 | ||