NPs Basic Information
|
Name |
1,3-Benzenediol, o-ethoxycarbonyl-
|
| Molecular Formula | C9H10O4 | |
| IUPAC Name* |
ethyl (3-hydroxyphenyl) carbonate
|
|
| SMILES |
CCOC(=O)OC1=CC=CC(=C1)O
|
|
| InChI |
InChI=1S/C9H10O4/c1-2-12-9(11)13-8-5-3-4-7(10)6-8/h3-6,10H,2H2,1H3
|
|
| InChIKey |
KAFDOBXXTWVTQB-UHFFFAOYSA-N
|
|
| Synonyms |
SCHEMBL9410965; 1,3-Benzenediol, o-ethoxycarbonyl-; Carbonic acid O-ethyl O-(3-hydroxyphenyl) ester
|
|
| CAS | NA | |
| PubChem CID | 21809050 | |
| 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: | 182.17 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.564 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.498 | MDCK Permeability: | 0.00005920 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.094 |
| 30% Bioavailability (F30%): | 0.704 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.475 | Plasma Protein Binding (PPB): | 50.86% |
| Volume Distribution (VD): | 1.096 | Fu: | 45.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.882 | CYP1A2-substrate: | 0.214 |
| CYP2C19-inhibitor: | 0.561 | CYP2C19-substrate: | 0.371 |
| CYP2C9-inhibitor: | 0.176 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.301 | CYP2D6-substrate: | 0.432 |
| CYP3A4-inhibitor: | 0.234 | CYP3A4-substrate: | 0.261 |
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ADMET: Excretion
| Clearance (CL): | 14.53 | Half-life (T1/2): | 0.924 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.483 | Maximum Recommended Daily Dose: | 0.052 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.094 |
| Eye Corrosion: | 0.948 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.705 |
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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 | ||
| ENC003374 |  |
0.469 | D0S5LH |  |
0.388 | ||
| ENC001049 |  |
0.432 | D0WY5Q |  |
0.355 | ||
| ENC000003 |  |
0.386 | D0O6IU |  |
0.353 | ||
| ENC000160 |  |
0.380 | D0Q8ZX |  |
0.353 | ||
| ENC000175 |  |
0.367 | D08USJ |  |
0.345 | ||
| ENC000785 |  |
0.364 | D0J5DC |  |
0.339 | ||
| ENC000756 |  |
0.362 | D04EYC |  |
0.333 | ||
| ENC000394 |  |
0.354 | D0Y6KO |  |
0.323 | ||
| ENC000612 |  |
0.347 | D0K4MH |  |
0.317 | ||
| ENC001578 |  |
0.345 | D0U5QK |  |
0.294 | ||