NPs Basic Information
|
Name |
Methyl 9-oxodecanoate
|
| Molecular Formula | C11H20O3 | |
| IUPAC Name* |
methyl 9-oxodecanoate
|
|
| SMILES |
CC(=O)CCCCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C11H20O3/c1-10(12)8-6-4-3-5-7-9-11(13)14-2/h3-9H2,1-2H3
|
|
| InChIKey |
HBEFOKAECCZCNW-UHFFFAOYSA-N
|
|
| Synonyms |
METHYL 9-OXODECANOATE; 2575-07-7; 9-Ketocapric acid methyl ester; Decanoic acid, 9-oxo-, methyl ester; Methyl 9-oxodecanoate #; SCHEMBL6821595; 9-oxo-decanoic acid methyl ester; DTXSID70180429; NSC54844; ZINC1685361; Decanoic acid, 9-oxo-,methyl ester; NSC 54844; NSC-54844; DS-010751
|
|
| CAS | 2575-07-7 | |
| PubChem CID | 17399 | |
| 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: | 200.27 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.446 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.541 | MDCK Permeability: | 0.00002630 |
| Pgp-inhibitor: | 0.951 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.934 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 64.97% |
| Volume Distribution (VD): | 0.489 | Fu: | 45.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.826 | CYP1A2-substrate: | 0.802 |
| CYP2C19-inhibitor: | 0.524 | CYP2C19-substrate: | 0.715 |
| CYP2C9-inhibitor: | 0.296 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.341 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.16 |
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ADMET: Excretion
| Clearance (CL): | 8.445 | Half-life (T1/2): | 0.892 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.063 |
| Drug-inuced Liver Injury (DILI): | 0.166 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.723 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.947 | Eye Irritation: | 0.938 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC001036 |  |
0.763 | D0E4WR |  |
0.521 | ||
| ENC000249 |  |
0.644 | D0OL6O |  |
0.391 | ||
| ENC000451 |  |
0.619 | D0AY9Q |  |
0.379 | ||
| ENC000253 |  |
0.619 | D0Z5BC |  |
0.370 | ||
| ENC001274 |  |
0.580 | D09ANG |  |
0.349 | ||
| ENC000265 |  |
0.578 | D0G2KD |  |
0.333 | ||
| ENC000259 |  |
0.571 | D0ZI4H |  |
0.330 | ||
| ENC001659 |  |
0.569 | D03ZJE |  |
0.329 | ||
| ENC000260 |  |
0.569 | D00MLW |  |
0.326 | ||
| ENC000454 |  |
0.548 | D0E7PQ |  |
0.314 | ||