NPs Basic Information
|
Name |
cis-3-Tridecene
|
| Molecular Formula | C13H26 | |
| IUPAC Name* |
(Z)-tridec-3-ene
|
|
| SMILES |
CCCCCCCCC/C=C\CC
|
|
| InChI |
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h5,7H,3-4,6,8-13H2,1-2H3/b7-5-
|
|
| InChIKey |
OMBXNSHDJUALCV-ALCCZGGFSA-N
|
|
| Synonyms |
cis-3-Tridecene; 3-Tridecene, (Z)-; 3-Tridecene, (Z); 3-Tridecene, (3Z)-; (Z)-3-Tridecene; (3Z)-3-Tridecene; 7RY0E2S0NR; 41446-53-1; UNII-7RY0E2S0NR; .GAMMA.-CIS-TRIDECENE; DTXSID40880767; Q27268770
|
|
| CAS | 41446-53-1 | |
| PubChem CID | 5362711 | |
| 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: | -4.664 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.842 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.765 | Plasma Protein Binding (PPB): | 97.80% |
| Volume Distribution (VD): | 4.021 | Fu: | 2.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.807 | CYP1A2-substrate: | 0.513 |
| CYP2C19-inhibitor: | 0.545 | CYP2C19-substrate: | 0.306 |
| CYP2C9-inhibitor: | 0.305 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.36 | CYP2D6-substrate: | 0.666 |
| CYP3A4-inhibitor: | 0.346 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 4.91 | Half-life (T1/2): | 0.734 |
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ADMET: Toxicity
| hERG Blockers: | 0.194 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.038 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.07 |
| Eye Corrosion: | 0.978 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.609 |
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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 | ||
| ENC001685 |  |
0.804 | D0O1PH |  |
0.451 | ||
| ENC001677 |  |
0.721 | D0O1TC |  |
0.429 | ||
| ENC001656 |  |
0.721 | D0Z5BC |  |
0.404 | ||
| ENC001695 |  |
0.711 | D05ATI |  |
0.400 | ||
| ENC001690 |  |
0.694 | D0UE9X |  |
0.382 | ||
| ENC001644 |  |
0.674 | D0OR6A |  |
0.372 | ||
| ENC001684 |  |
0.659 | D0Z5SM |  |
0.358 | ||
| ENC001707 |  |
0.638 | D0Y8DP |  |
0.345 | ||
| ENC000493 |  |
0.625 | D03ZJE |  |
0.333 | ||
| ENC000455 |  |
0.619 | D09SRR |  |
0.333 | ||