NPs Basic Information
|
Name |
4-Hydroxy-2-methoxy-6-methylbenzeneacetic acid
|
| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
2-(4-hydroxy-2-methoxy-6-methylphenyl)acetic acid
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|
| SMILES |
CC1=CC(=CC(=C1CC(=O)O)OC)O
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|
| InChI |
InChI=1S/C10H12O4/c1-6-3-7(11)4-9(14-2)8(6)5-10(12)13/h3-4,11H,5H2,1-2H3,(H,12,13)
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|
| InChIKey |
CJSZORFOHOAXJE-UHFFFAOYSA-N
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|
| Synonyms |
DTXSID401248093; 4-Hydroxy-2-methoxy-6-methylbenzeneacetic acid; 67088-28-2
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|
| CAS | 67088-28-2 | |
| PubChem CID | 117285983 | |
| 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: | 196.2 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.773 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.066 | MDCK Permeability: | 0.00003860 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.732 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.048 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.107 | Plasma Protein Binding (PPB): | 61.96% |
| Volume Distribution (VD): | 0.35 | Fu: | 24.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.068 | CYP1A2-substrate: | 0.585 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.143 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.378 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 13.389 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.292 |
| Drug-inuced Liver Injury (DILI): | 0.805 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.201 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.377 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.814 | Eye Irritation: | 0.867 |
| Respiratory Toxicity: | 0.36 |
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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 | ||
| ENC005028 |  |
0.542 | D0R1RS |  |
0.293 | ||
| ENC002285 |  |
0.533 | D0E9CD |  |
0.288 | ||
| ENC000729 |  |
0.479 | D0C6OQ |  |
0.279 | ||
| ENC005027 |  |
0.478 | D0DJ1B |  |
0.273 | ||
| ENC005029 |  |
0.468 | D05VIX |  |
0.269 | ||
| ENC000674 |  |
0.447 | D02XJY |  |
0.265 | ||
| ENC002382 |  |
0.436 | D08VYV |  |
0.264 | ||
| ENC004779 |  |
0.436 | D0U0OT |  |
0.262 | ||
| ENC004830 |  |
0.423 | D07MGA |  |
0.256 | ||
| ENC000367 |  |
0.423 | D09BHB |  |
0.254 | ||