NPs Basic Information
|
Name |
ethyl (S)-2,4-dihydroxy-6-(8-hydroxynonyl)benzoate
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| Molecular Formula | C18H28O5 | |
| IUPAC Name* |
ethyl2,4-dihydroxy-6-(8-hydroxynonyl)benzoate
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|
| SMILES |
CCOC(=O)c1c(O)cc(O)cc1CCCCCCCC(C)O
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|
| InChI |
InChI=1S/C18H28O5/c1-3-23-18(22)17-14(11-15(20)12-16(17)21)10-8-6-4-5-7-9-13(2)19/h11-13,19-21H,3-10H2,1-2H3/t13-/m0/s1
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|
| InChIKey |
LGROJUAGVKMWFB-ZDUSSCGKSA-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: | 324.42 | ALogp: | 3.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.442 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.533 | Plasma Protein Binding (PPB): | 96.45% |
| Volume Distribution (VD): | 0.795 | Fu: | 3.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.441 |
| CYP2C19-inhibitor: | 0.908 | CYP2C19-substrate: | 0.101 |
| CYP2C9-inhibitor: | 0.682 | CYP2C9-substrate: | 0.955 |
| CYP2D6-inhibitor: | 0.92 | CYP2D6-substrate: | 0.268 |
| CYP3A4-inhibitor: | 0.514 | CYP3A4-substrate: | 0.099 |
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ADMET: Excretion
| Clearance (CL): | 11.384 | Half-life (T1/2): | 0.754 |
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ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.107 | AMES Toxicity: | 0.106 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.166 |
| Skin Sensitization: | 0.907 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.266 |
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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 | ||
 |
D0G2KD |  |
0.374 | ||||
|
D0P1RL |  |
0.301 | ||||
|
D0L5YV |  |
0.282 | ||||
|
D0D9NY |  |
0.273 | ||||
|
D0I4DQ |  |
0.269 | ||||
|
D0Y6KO |  |
0.267 | ||||
|
D0MM8N |  |
0.265 | ||||
|
D07UHS |  |
0.263 | ||||
|
D0E4WR |  |
0.256 | ||||
|
D0Z5BC |  |
0.253 | ||||