NPs Basic Information
|
Name |
Oxazole, 4-ethyl-4,5-dihydro-2-(2-hydroxyphenyl)-
|
| Molecular Formula | C11H13NO2 | |
| IUPAC Name* |
2-(4-ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenol
|
|
| SMILES |
CCC1COC(=N1)C2=CC=CC=C2O
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|
| InChI |
InChI=1S/C11H13NO2/c1-2-8-7-14-11(12-8)9-5-3-4-6-10(9)13/h3-6,8,13H,2,7H2,1H3
|
|
| InChIKey |
YGGWHGDCALIDPJ-UHFFFAOYSA-N
|
|
| Synonyms |
Oxazole, 4-ethyl-4,5-dihydro-2-(2-hydroxyphenyl)-; SCHEMBL19988054; 2-(4-Ethyl-4,5-dihydro-1,3-oxazol-2-yl)phenol #
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|
| CAS | NA | |
| PubChem CID | 605609 | |
| 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: | 191.23 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 41.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.78 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.537 | MDCK Permeability: | 0.00003080 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.084 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.032 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.381 | Plasma Protein Binding (PPB): | 82.78% |
| Volume Distribution (VD): | 2.234 | Fu: | 18.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.892 | CYP1A2-substrate: | 0.736 |
| CYP2C19-inhibitor: | 0.138 | CYP2C19-substrate: | 0.62 |
| CYP2C9-inhibitor: | 0.339 | CYP2C9-substrate: | 0.752 |
| CYP2D6-inhibitor: | 0.576 | CYP2D6-substrate: | 0.312 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.455 |
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ADMET: Excretion
| Clearance (CL): | 5.934 | Half-life (T1/2): | 0.448 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.302 |
| Drug-inuced Liver Injury (DILI): | 0.197 | AMES Toxicity: | 0.081 |
| Rat Oral Acute Toxicity: | 0.682 | Maximum Recommended Daily Dose: | 0.098 |
| Skin Sensitization: | 0.254 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.32 | Eye Irritation: | 0.877 |
| Respiratory Toxicity: | 0.868 |
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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 | ||
| ENC003519 |  |
0.778 | D07HBX |  |
0.314 | ||
| ENC003600 |  |
0.458 | D03GET |  |
0.267 | ||
| ENC003518 |  |
0.458 | D0R8PX |  |
0.266 | ||
| ENC000028 |  |
0.378 | D06DLI |  |
0.262 | ||
| ENC000033 |  |
0.354 | D0D5GG |  |
0.262 | ||
| ENC000021 |  |
0.348 | D05EPM |  |
0.262 | ||
| ENC004792 |  |
0.345 | D0F5ZM |  |
0.262 | ||
| ENC003520 |  |
0.344 | D05OIS |  |
0.260 | ||
| ENC002244 |  |
0.340 | D09ZIS |  |
0.254 | ||
| ENC001031 |  |
0.340 | D06BYV |  |
0.254 | ||