NPs Basic Information
|
Name |
Sebacic acid, octyl 2-propylpentyl ester
|
| Molecular Formula | C26H50O4 | |
| IUPAC Name* |
1-O-octyl 10-O-(2-propylpentyl) decanedioate
|
|
| SMILES |
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCC(CCC)CCC
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|
| InChI |
InChI=1S/C26H50O4/c1-4-7-8-9-14-17-22-29-25(27)20-15-12-10-11-13-16-21-26(28)30-23-24(18-5-2)19-6-3/h24H,4-23H2,1-3H3
|
|
| InChIKey |
BMDODQXZPAGMPV-UHFFFAOYSA-N
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|
| Synonyms |
Sebacic acid, octyl 2-propylpentyl ester
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|
| CAS | NA | |
| PubChem CID | 91729477 | |
| 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: | 426.7 | ALogp: | 9.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 24 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 30 | QED Weighted: | 0.127 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.748 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.994 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 95.53% |
| Volume Distribution (VD): | 1.558 | Fu: | 1.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.13 | CYP1A2-substrate: | 0.17 |
| CYP2C19-inhibitor: | 0.348 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.143 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.541 | CYP2D6-substrate: | 0.032 |
| CYP3A4-inhibitor: | 0.509 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 7.17 | Half-life (T1/2): | 0.24 |
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ADMET: Toxicity
| hERG Blockers: | 0.385 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.281 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.947 | Eye Irritation: | 0.867 |
| Respiratory Toxicity: | 0.372 |
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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 | ||
| ENC000601 |  |
0.728 | D00MLW |  |
0.594 | ||
| ENC000595 |  |
0.641 | D07ILQ |  |
0.436 | ||
| ENC001218 |  |
0.624 | D0Z5SM |  |
0.418 | ||
| ENC001234 |  |
0.611 | D00FGR |  |
0.416 | ||
| ENC000765 |  |
0.600 | D00AOJ |  |
0.394 | ||
| ENC003063 |  |
0.596 | D0Z1QC |  |
0.393 | ||
| ENC001369 |  |
0.560 | D05ATI |  |
0.389 | ||
| ENC000419 |  |
0.543 | D0T9TJ |  |
0.386 | ||
| ENC000575 |  |
0.543 | D0O1PH |  |
0.385 | ||
| ENC000258 |  |
0.542 | D0AY9Q |  |
0.351 | ||