NPs Basic Information
|
Name |
Ethyl 12-oxododecanoate
|
| Molecular Formula | C14H26O3 | |
| IUPAC Name* |
ethyl 12-oxododecanoate
|
|
| SMILES |
CCOC(=O)CCCCCCCCCCC=O
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|
| InChI |
InChI=1S/C14H26O3/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11-13-15/h13H,2-12H2,1H3
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|
| InChIKey |
WVLXAAYOSTYIMM-UHFFFAOYSA-N
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|
| Synonyms |
Ethyl 12-oxododecanoate; 151271-75-9; Ethyl 12-oxododecanoate #; 12-Ethoxy-12-oxododecanal; SCHEMBL7946850; DTXSID30339956; 12-Oxododecanoic acid, ethyl ester
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|
| CAS | 151271-75-9 | |
| PubChem CID | 560304 | |
| 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: | 242.35 | ALogp: | 3.8 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.29 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.662 | MDCK Permeability: | 0.00002970 |
| Pgp-inhibitor: | 0.945 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.995 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.991 | Plasma Protein Binding (PPB): | 61.92% |
| Volume Distribution (VD): | 1.017 | Fu: | 20.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.868 | CYP1A2-substrate: | 0.241 |
| CYP2C19-inhibitor: | 0.613 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.432 | CYP2C9-substrate: | 0.843 |
| CYP2D6-inhibitor: | 0.105 | CYP2D6-substrate: | 0.092 |
| CYP3A4-inhibitor: | 0.372 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 5.704 | Half-life (T1/2): | 0.707 |
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ADMET: Toxicity
| hERG Blockers: | 0.26 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.365 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.647 |
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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 | ||
| ENC000277 |  |
0.667 | D05ATI |  |
0.462 | ||
| ENC000248 |  |
0.642 | D0Z5BC |  |
0.448 | ||
| ENC001670 |  |
0.632 | D0G2KD |  |
0.447 | ||
| ENC001679 |  |
0.632 | D0O1PH |  |
0.443 | ||
| ENC000607 |  |
0.625 | D07ILQ |  |
0.421 | ||
| ENC000419 |  |
0.615 | D0Z5SM |  |
0.417 | ||
| ENC000275 |  |
0.608 | D0Y8DP |  |
0.369 | ||
| ENC000260 |  |
0.607 | D00MLW |  |
0.361 | ||
| ENC000495 |  |
0.603 | D0XN8C |  |
0.354 | ||
| ENC000575 |  |
0.588 | D0O1TC |  |
0.354 | ||