NPs Basic Information
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Name |
2-Acetyl-3-hydroxy-5-methoxyphenylacetic acid
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
2-(2-acetyl-3-hydroxy-5-methoxyphenyl)aceticacid
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|
| SMILES |
COc1cc(O)c(C(C)=O)c(CC(=O)O)c1
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|
| InChI |
InChI=1S/C11H12O5/c1-6(12)11-7(4-10(14)15)3-8(16-2)5-9(11)13/h3,5,13H,4H2,1-2H3,(H,14,15)
|
|
| InChIKey |
UYUOIPIOTPMHKV-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 224.21 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.76 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.089 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.024 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.066 | Plasma Protein Binding (PPB): | 88.01% |
| Volume Distribution (VD): | 0.346 | Fu: | 9.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.36 | CYP1A2-substrate: | 0.472 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.063 | CYP2C9-substrate: | 0.882 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.279 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 10.081 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.145 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.134 |
| Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.044 |
| Skin Sensitization: | 0.609 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.406 | Eye Irritation: | 0.897 |
| Respiratory Toxicity: | 0.714 |
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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 | ||
| ENC002382 |  |
1.000 | D0R1RS |  |
0.306 | ||
| ENC002370 |  |
0.688 | D02AQY |  |
0.290 | ||
| ENC000964 |  |
0.554 | D0DJ1B |  |
0.290 | ||
| ENC000671 |  |
0.549 | D0AN7B |  |
0.286 | ||
| ENC003285 |  |
0.436 | D05CKR |  |
0.286 | ||
| ENC002518 |  |
0.418 | D09BHB |  |
0.270 | ||
| ENC002047 |  |
0.414 | D0U0OT |  |
0.262 | ||
| ENC004131 |  |
0.411 | D0U1OM |  |
0.260 | ||
| ENC002472 |  |
0.411 | D0J1VY |  |
0.250 | ||
| ENC006045 |  |
0.409 | D02XJY |  |
0.247 | ||