NPs Basic Information
|
Name |
Decane, 4-ethyl-
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
4-ethyldecane
|
|
| SMILES |
CCCCCCC(CC)CCC
|
|
| InChI |
InChI=1S/C12H26/c1-4-7-8-9-11-12(6-3)10-5-2/h12H,4-11H2,1-3H3
|
|
| InChIKey |
IGTKVLJTIZALGL-UHFFFAOYSA-N
|
|
| Synonyms |
Decane, 4-ethyl-; 4-Ethyldecane; 1636-44-8; 4-Ethyldecan; 4-ethyl-decane; 4-Ethyldecane #; DTXSID30936848
|
|
| CAS | 1636-44-8 | |
| PubChem CID | 519256 | |
| 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: | 170.33 | ALogp: | 6.4 |
| 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: | 0.439 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.351 | MDCK Permeability: | 0.00001220 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.697 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.429 | Plasma Protein Binding (PPB): | 97.78% |
| Volume Distribution (VD): | 2.922 | Fu: | 1.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.907 | CYP1A2-substrate: | 0.528 |
| CYP2C19-inhibitor: | 0.545 | CYP2C19-substrate: | 0.592 |
| CYP2C9-inhibitor: | 0.399 | CYP2C9-substrate: | 0.783 |
| CYP2D6-inhibitor: | 0.484 | CYP2D6-substrate: | 0.152 |
| CYP3A4-inhibitor: | 0.346 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 5.724 | Half-life (T1/2): | 0.173 |
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ADMET: Toxicity
| hERG Blockers: | 0.087 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.037 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.852 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.408 |
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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 | ||
| ENC000519 |  |
0.658 | D0X4FM |  |
0.317 | ||
| ENC001148 |  |
0.650 | D0Y3KG |  |
0.311 | ||
| ENC001155 |  |
0.605 | D03LGY |  |
0.303 | ||
| ENC001248 |  |
0.581 | D0AY9Q |  |
0.293 | ||
| ENC000554 |  |
0.579 | D05ATI |  |
0.270 | ||
| ENC000580 |  |
0.579 | D02MLW |  |
0.265 | ||
| ENC001241 |  |
0.578 | D01QLH |  |
0.250 | ||
| ENC000797 |  |
0.575 | D0D9NY |  |
0.247 | ||
| ENC001041 |  |
0.568 | D00MLW |  |
0.245 | ||
| ENC001235 |  |
0.531 | D0I4DQ |  |
0.244 | ||