NPs Basic Information
|
Name |
2-Thiopheneacetic acid, 2-tridecyl ester
|
| Molecular Formula | C19H32O2S | |
| IUPAC Name* |
tridecan-2-yl 2-thiophen-2-ylacetate
|
|
| SMILES |
CCCCCCCCCCCC(C)OC(=O)CC1=CC=CS1
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|
| InChI |
InChI=1S/C19H32O2S/c1-3-4-5-6-7-8-9-10-11-13-17(2)21-19(20)16-18-14-12-15-22-18/h12,14-15,17H,3-11,13,16H2,1-2H3
|
|
| InChIKey |
COBBIFKHIQYTRN-UHFFFAOYSA-N
|
|
| Synonyms |
2-Thiopheneacetic acid, 2-tridecyl ester; 1-Methyldodecyl 2-thienylacetate #
|
|
| CAS | NA | |
| PubChem CID | 566216 | |
| 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: | 324.5 | ALogp: | 7.4 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.32 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.554 | MDCK Permeability: | 0.00002310 |
| Pgp-inhibitor: | 0.301 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.526 |
| 30% Bioavailability (F30%): | 0.987 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.193 | Plasma Protein Binding (PPB): | 99.05% |
| Volume Distribution (VD): | 1.352 | Fu: | 1.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.671 | CYP1A2-substrate: | 0.201 |
| CYP2C19-inhibitor: | 0.607 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.292 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.744 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.693 | CYP3A4-substrate: | 0.234 |
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ADMET: Excretion
| Clearance (CL): | 5.439 | Half-life (T1/2): | 0.168 |
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ADMET: Toxicity
| hERG Blockers: | 0.078 | Human Hepatotoxicity (H-HT): | 0.047 |
| Drug-inuced Liver Injury (DILI): | 0.875 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.069 |
| Eye Corrosion: | 0.904 | Eye Irritation: | 0.68 |
| Respiratory Toxicity: | 0.923 |
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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 | ||
| ENC001194 |  |
0.538 | D05ATI |  |
0.410 | ||
| ENC000972 |  |
0.527 | D0G2KD |  |
0.404 | ||
| ENC000247 |  |
0.506 | D0P1RL |  |
0.396 | ||
| ENC000495 |  |
0.500 | D0Z5SM |  |
0.376 | ||
| ENC000260 |  |
0.500 | D07ILQ |  |
0.367 | ||
| ENC001226 |  |
0.488 | D0OR6A |  |
0.358 | ||
| ENC001313 |  |
0.487 | D0O1PH |  |
0.344 | ||
| ENC000549 |  |
0.487 | D0T9TJ |  |
0.342 | ||
| ENC000604 |  |
0.480 | D00FGR |  |
0.314 | ||
| ENC000517 |  |
0.479 | D00MLW |  |
0.313 | ||