NPs Basic Information
|
Name |
kojic acid monomethyl ether
|
| Molecular Formula | C7H8O4 | |
| IUPAC Name* |
2-(hydroxymethyl)-5-methoxypyran-4-one
|
|
| SMILES |
COc1coc(CO)cc1=O
|
|
| InChI |
InChI=1S/C7H8O4/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3
|
|
| InChIKey |
RLWWKLWEBQOOAB-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: | 156.14 | ALogp: | 0.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.488 | MDCK Permeability: | 0.00010476 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.193 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.24 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 46.69% |
| Volume Distribution (VD): | 0.75 | Fu: | 62.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.433 | CYP1A2-substrate: | 0.722 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.404 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.523 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.801 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 7.499 | Half-life (T1/2): | 0.895 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.151 |
| Drug-inuced Liver Injury (DILI): | 0.266 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.316 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.279 | Carcinogencity: | 0.677 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.797 |
| Respiratory Toxicity: | 0.107 |
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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 | ||
| ENC000101 |  |
0.583 | D0E9CD |  |
0.304 | ||
| ENC005612 |  |
0.489 | D02XJY |  |
0.234 | ||
| ENC004401 |  |
0.451 | D09GYT |  |
0.228 | ||
| ENC002334 |  |
0.425 | D08SKH |  |
0.226 | ||
| ENC002730 |  |
0.392 | D0G4KG |  |
0.221 | ||
| ENC005905 |  |
0.382 | D0N0OU |  |
0.217 | ||
| ENC005611 |  |
0.373 | D07MGA |  |
0.213 | ||
| ENC004732 |  |
0.357 | D06GCK |  |
0.207 | ||
| ENC002506 |  |
0.357 | D0U0OT |  |
0.207 | ||
| ENC002207 |  |
0.357 | D0FN7J |  |
0.203 | ||