NPs Basic Information
|
Name |
cis-2-Tridecene
|
| Molecular Formula | C13H26 | |
| IUPAC Name* |
(Z)-tridec-2-ene
|
|
| SMILES |
CCCCCCCCCC/C=C\C
|
|
| InChI |
InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5H,4,6-13H2,1-2H3/b5-3-
|
|
| InChIKey |
XWVHBWQEYOROBE-HYXAFXHYSA-N
|
|
| Synonyms |
cis-2-Tridecene; 2-Tridecene, (Z)-; (2Z)-2-Tridecene; 2-Tridecene, (Z); 2-Tridecene, (2Z)-; 41446-59-7; DA9736F843; (z)-2-tridecene; Z-2-TRIDECENE; .BETA.-CIS-TRIDECENE; UNII-DA9736F843; DTXSID00880864; Q27276306
|
|
| CAS | 41446-59-7 | |
| PubChem CID | 5362714 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 7.0 |
| 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 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.66 | MDCK Permeability: | 0.00001770 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.818 |
| 30% Bioavailability (F30%): | 0.996 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.696 | Plasma Protein Binding (PPB): | 97.79% |
| Volume Distribution (VD): | 3.722 | Fu: | 2.69% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.826 | CYP1A2-substrate: | 0.453 |
| CYP2C19-inhibitor: | 0.543 | CYP2C19-substrate: | 0.235 |
| CYP2C9-inhibitor: | 0.297 | CYP2C9-substrate: | 0.942 |
| CYP2D6-inhibitor: | 0.296 | CYP2D6-substrate: | 0.492 |
| CYP3A4-inhibitor: | 0.278 | CYP3A4-substrate: | 0.108 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.708 | Half-life (T1/2): | 0.57 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.119 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.083 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.042 |
| Skin Sensitization: | 0.946 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.551 |
——————————————————————————————————————————
*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 | ||
| ENC001644 |  |
0.925 | D0O1PH |  |
0.451 | ||
| ENC001684 |  |
0.838 | D05ATI |  |
0.448 | ||
| ENC001655 |  |
0.721 | D0Z5BC |  |
0.404 | ||
| ENC000273 |  |
0.690 | D0Z5SM |  |
0.400 | ||
| ENC000275 |  |
0.690 | D0Y8DP |  |
0.393 | ||
| ENC001685 |  |
0.660 | D0O1TC |  |
0.389 | ||
| ENC000473 |  |
0.659 | D05QNO |  |
0.371 | ||
| ENC000277 |  |
0.644 | D07ILQ |  |
0.366 | ||
| ENC000510 |  |
0.644 | D0OR6A |  |
0.356 | ||
| ENC001690 |  |
0.627 | D0UE9X |  |
0.343 | ||