NPs Basic Information
|
Name |
trans-6-Dodecene
|
| Molecular Formula | C12H24 | |
| IUPAC Name* |
(E)-dodec-6-ene
|
|
| SMILES |
CCCCC/C=C/CCCCC
|
|
| InChI |
InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h11-12H,3-10H2,1-2H3/b12-11+
|
|
| InChIKey |
DZGHBGLILAEHOR-VAWYXSNFSA-N
|
|
| Synonyms |
trans-6-dodecene; 6-Dodecene, (E)-; (E)-dodec-6-ene; (6E)-6-Dodecene; 6-DODECENE; (E)-6-Dodecene; 29493-00-3; 7206-17-9; (E)-Dodece-6-ene; DTXSID20874003
|
|
| CAS | 29493-00-3 | |
| PubChem CID | 5364637 | |
| 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: | 168.32 | ALogp: | 5.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.348 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.502 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.556 |
| 30% Bioavailability (F30%): | 0.97 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.53 | Plasma Protein Binding (PPB): | 98.86% |
| Volume Distribution (VD): | 4.797 | Fu: | 1.77% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.382 |
| CYP2C19-inhibitor: | 0.578 | CYP2C19-substrate: | 0.219 |
| CYP2C9-inhibitor: | 0.385 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.381 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.276 | CYP3A4-substrate: | 0.086 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.311 | Half-life (T1/2): | 0.509 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.073 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.924 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.206 |
——————————————————————————————————————————
*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 |  |
0.850 | D0UE9X |  |
0.468 | ||
| ENC001677 |  |
0.821 | D0O1TC |  |
0.426 | ||
| ENC001690 |  |
0.739 | D0O1PH |  |
0.408 | ||
| ENC004479 |  |
0.625 | D0OR6A |  |
0.353 | ||
| ENC001681 |  |
0.618 | D06FEA |  |
0.288 | ||
| ENC001655 |  |
0.614 | D09SRR |  |
0.282 | ||
| ENC001691 |  |
0.593 | D0Z5BC |  |
0.273 | ||
| ENC001706 |  |
0.586 | D0H2YX |  |
0.272 | ||
| ENC001689 |  |
0.557 | D0AY9Q |  |
0.267 | ||
| ENC000261 |  |
0.553 | D05ATI |  |
0.266 | ||