NPs Basic Information
|
Name |
2,4-dihydroxy-6-nonylbenzoate
|
| Molecular Formula | C18H28O4 | |
| IUPAC Name* |
ethyl2,4-dihydroxy-6-nonylbenzoate
|
|
| SMILES |
CCCCCCCCCc1cc(O)cc(O)c1C(=O)OCC
|
|
| InChI |
InChI=1S/C18H28O4/c1-3-5-6-7-8-9-10-11-14-12-15(19)13-16(20)17(14)18(21)22-4-2/h12-13,19-20H,3-11H2,1-2H3
|
|
| InChIKey |
ITGFRDKLZDHXOE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 308.42 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.856 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.212 | Plasma Protein Binding (PPB): | 98.50% |
| Volume Distribution (VD): | 2.371 | Fu: | 1.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.963 | CYP1A2-substrate: | 0.253 |
| CYP2C19-inhibitor: | 0.919 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.574 | CYP2C9-substrate: | 0.956 |
| CYP2D6-inhibitor: | 0.921 | CYP2D6-substrate: | 0.271 |
| CYP3A4-inhibitor: | 0.52 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 8.545 | Half-life (T1/2): | 0.584 |
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ADMET: Toxicity
| hERG Blockers: | 0.218 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.143 | AMES Toxicity: | 0.283 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.081 |
| Skin Sensitization: | 0.943 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.15 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.204 |
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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 | ||
| ENC004670 |  |
0.803 | D0G2KD |  |
0.367 | ||
| ENC004669 |  |
0.771 | D07UHS |  |
0.323 | ||
| ENC003741 |  |
0.771 | D05ATI |  |
0.317 | ||
| ENC003972 |  |
0.771 | D0MM8N |  |
0.309 | ||
| ENC004665 |  |
0.686 | D0XN8C |  |
0.304 | ||
| ENC004667 |  |
0.635 | D03ZJE |  |
0.304 | ||
| ENC004673 |  |
0.633 | D07ILQ |  |
0.301 | ||
| ENC002055 |  |
0.632 | D0O1PH |  |
0.296 | ||
| ENC004671 |  |
0.616 | D06ORU |  |
0.295 | ||
| ENC002935 |  |
0.611 | D0P1RL |  |
0.294 | ||