NPs Basic Information
|
Name |
1-Octene, 3-ethyl-
|
| Molecular Formula | C10H20 | |
| IUPAC Name* |
3-ethyloct-1-ene
|
|
| SMILES |
CCCCCC(CC)C=C
|
|
| InChI |
InChI=1S/C10H20/c1-4-7-8-9-10(5-2)6-3/h5,10H,2,4,6-9H2,1,3H3
|
|
| InChIKey |
FVGYFLMOMXMNKY-UHFFFAOYSA-N
|
|
| Synonyms |
3-Ethyl-1-octene; 74630-08-3; 1-Octene, 3-ethyl-; DTXSID60336978
|
|
| CAS | 74630-08-3 | |
| PubChem CID | 537683 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
|---|
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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: | 140.27 | ALogp: | 4.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.377 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.349 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.201 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 94.93% |
| Volume Distribution (VD): | 1.201 | Fu: | 4.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.88 | CYP1A2-substrate: | 0.902 |
| CYP2C19-inhibitor: | 0.55 | CYP2C19-substrate: | 0.883 |
| CYP2C9-inhibitor: | 0.435 | CYP2C9-substrate: | 0.666 |
| CYP2D6-inhibitor: | 0.341 | CYP2D6-substrate: | 0.855 |
| CYP3A4-inhibitor: | 0.735 | CYP3A4-substrate: | 0.314 |
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ADMET: Excretion
| Clearance (CL): | 4.243 | Half-life (T1/2): | 0.238 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.027 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.19 |
| Skin Sensitization: | 0.209 | Carcinogencity: | 0.087 |
| Eye Corrosion: | 0.959 | Eye Irritation: | 0.991 |
| Respiratory Toxicity: | 0.215 |
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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 | ||
| ENC000398 |  |
0.545 | D01QLH |  |
0.289 | ||
| ENC000529 |  |
0.545 | D0Y3KG |  |
0.262 | ||
| ENC000554 |  |
0.500 | D0AY9Q |  |
0.211 | ||
| ENC000512 |  |
0.475 | D08SJZ |  |
0.210 | ||
| ENC000797 |  |
0.462 | D08QME |  |
0.204 | ||
| ENC000580 |  |
0.459 | D00SJE |  |
0.200 | ||
| ENC002444 |  |
0.439 | D06NSA |  |
0.200 | ||
| ENC001126 |  |
0.429 | D0I4DQ |  |
0.200 | ||
| ENC000519 |  |
0.425 | D06FEA |  |
0.200 | ||
| ENC001154 |  |
0.425 | D0V0IX |  |
0.198 | ||