NPs Basic Information
|
Name |
2,4-Octadiene
|
| Molecular Formula | C8H14 | |
| IUPAC Name* |
(2E,4E)-octa-2,4-diene
|
|
| SMILES |
CCC/C=C/C=C/C
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|
| InChI |
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+,8-7+
|
|
| InChIKey |
NZLCAHVLJPDRBL-VSAQMIDASA-N
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|
| Synonyms |
2,4-Octadiene; 13643-08-8; (2E,4E)-octa-2,4-diene; 2,4-Octadiene, E,E; trans-2,trans-4-octadiene; (2e,4z)-2,4-octadiene; (2z,4e)-2,4-octadiene; (2z,4z)-2,4-octadiene; (2E,4E)-2,4-Octadiene; CHEBI:88818; (2E,4E)-2,4-Octadiene #; DTXSID601020776; ZINC2564080; AKOS006273524; BIS(ETHYLCYCLOPENTADIENYL)TUNGSTENDICHLORIDE; Q27160794
|
|
| CAS | 13643-08-8 | |
| PubChem CID | 5367588 | |
| 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: | 110.2 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 8 | QED Weighted: | 0.486 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.216 | MDCK Permeability: | 0.00003740 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.56 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.884 | Plasma Protein Binding (PPB): | 84.00% |
| Volume Distribution (VD): | 1.479 | Fu: | 20.99% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.924 | CYP1A2-substrate: | 0.949 |
| CYP2C19-inhibitor: | 0.529 | CYP2C19-substrate: | 0.91 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.976 |
| CYP2D6-inhibitor: | 0.704 | CYP2D6-substrate: | 0.931 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 6.422 | Half-life (T1/2): | 0.507 |
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ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.189 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.812 | Carcinogencity: | 0.313 |
| Eye Corrosion: | 0.981 | Eye Irritation: | 0.992 |
| Respiratory Toxicity: | 0.893 |
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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 | ||
| ENC001463 |  |
0.400 | D03ZFG |  |
0.200 | ||
| ENC001808 |  |
0.395 | D0UE9X |  |
0.162 | ||
| ENC001600 |  |
0.395 | D0O1TC |  |
0.149 | ||
| ENC001683 |  |
0.375 | D0T3NY |  |
0.145 | ||
| ENC001654 |  |
0.375 | D0N3NO |  |
0.143 | ||
| ENC001421 |  |
0.367 | D0Y3KG |  |
0.143 | ||
| ENC001586 |  |
0.344 | D0M1PQ |  |
0.143 | ||
| ENC001597 |  |
0.343 | D0G2MW |  |
0.138 | ||
| ENC001724 |  |
0.341 | D06FEA |  |
0.138 | ||
| ENC001698 |  |
0.324 | D0OR6A |  |
0.132 | ||