NPs Basic Information
|
Name |
trans-5-Tridecene
|
| Molecular Formula | C13H26 | |
| IUPAC Name* |
(E)-tridec-5-ene
|
|
| SMILES |
CCCCCCC/C=C/CCCC
|
|
| InChI |
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h9,11H,3-8,10,12-13H2,1-2H3/b11-9+
|
|
| InChIKey |
VDFGUEPMNNLWOZ-PKNBQFBNSA-N
|
|
| Synonyms |
5-Tridecene; trans-5-tridecene; 5-Tridecene, (E)-; 5-Tridecene, (E); 5-Tridecene, (5E)-; (5E)-5-Tridecene; 5T45D89W85; 23051-84-5; epsilon-trans-Tridecene; UNII-5T45D89W85; (E)-5-Tridecene; .EPSILON.-TRANS-TRIDECENE; LMFA11000468; Q27262824
|
|
| CAS | 23051-84-5 | |
| PubChem CID | 5364421 | |
| 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: | 182.35 | ALogp: | 6.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.33 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.531 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.362 | Plasma Protein Binding (PPB): | 99.21% |
| Volume Distribution (VD): | 4.777 | Fu: | 1.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.876 | CYP1A2-substrate: | 0.284 |
| CYP2C19-inhibitor: | 0.565 | CYP2C19-substrate: | 0.173 |
| CYP2C9-inhibitor: | 0.343 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.416 | CYP2D6-substrate: | 0.308 |
| CYP3A4-inhibitor: | 0.308 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 3.23 | Half-life (T1/2): | 0.427 |
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ADMET: Toxicity
| hERG Blockers: | 0.092 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.211 |
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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 | ||
| ENC001695 |  |
0.878 | D0O1TC |  |
0.471 | ||
| ENC001693 |  |
0.821 | D0O1PH |  |
0.451 | ||
| ENC001690 |  |
0.766 | D0UE9X |  |
0.446 | ||
| ENC001655 |  |
0.721 | D0OR6A |  |
0.388 | ||
| ENC001691 |  |
0.712 | D09SRR |  |
0.333 | ||
| ENC001681 |  |
0.643 | D05ATI |  |
0.333 | ||
| ENC001554 |  |
0.640 | D0Z5BC |  |
0.327 | ||
| ENC001692 |  |
0.638 | D0H2YX |  |
0.319 | ||
| ENC004479 |  |
0.619 | D0Z5SM |  |
0.300 | ||
| ENC001684 |  |
0.619 | D0XN8C |  |
0.280 | ||