NPs Basic Information
|
Name |
3-Methyl-3-ethyldecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
3-ethyl-3-methyldecane
|
|
| SMILES |
CCCCCCCC(C)(CC)CC
|
|
| InChI |
InChI=1S/C13H28/c1-5-8-9-10-11-12-13(4,6-2)7-3/h5-12H2,1-4H3
|
|
| InChIKey |
XIVQUUGRQDHITC-UHFFFAOYSA-N
|
|
| Synonyms |
3-Ethyl-3-methyldecane; 3-Methyl-3-ethyldecane; 17312-66-2; Decane, 3-ethyl-3-methyl-; 3-Ethyl-3-methyldecane #; CHEBI:165738; LMFA11000703
|
|
| CAS | NA | |
| PubChem CID | 545661 | |
| 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: | 184.36 | ALogp: | 6.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.439 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.451 | MDCK Permeability: | 0.00000937 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.921 |
| 30% Bioavailability (F30%): | 0.971 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.306 | Plasma Protein Binding (PPB): | 98.13% |
| Volume Distribution (VD): | 2.635 | Fu: | 2.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.404 | CYP1A2-substrate: | 0.871 |
| CYP2C19-inhibitor: | 0.498 | CYP2C19-substrate: | 0.912 |
| CYP2C9-inhibitor: | 0.248 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.203 | CYP2D6-substrate: | 0.741 |
| CYP3A4-inhibitor: | 0.359 | CYP3A4-substrate: | 0.141 |
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ADMET: Excretion
| Clearance (CL): | 3.98 | Half-life (T1/2): | 0.114 |
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ADMET: Toxicity
| hERG Blockers: | 0.137 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.65 | Carcinogencity: | 0.076 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.942 |
| Respiratory Toxicity: | 0.595 |
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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 | ||
| ENC000905 |  |
0.694 | D05ATI |  |
0.302 | ||
| ENC003026 |  |
0.547 | D0D9NY |  |
0.289 | ||
| ENC000900 |  |
0.525 | D0AY9Q |  |
0.283 | ||
| ENC001264 |  |
0.522 | D05QNO |  |
0.277 | ||
| ENC000493 |  |
0.500 | D07UHS |  |
0.276 | ||
| ENC000261 |  |
0.500 | D0Z5SM |  |
0.271 | ||
| ENC005691 |  |
0.492 | D09ANG |  |
0.267 | ||
| ENC001148 |  |
0.478 | D02MLW |  |
0.259 | ||
| ENC000797 |  |
0.477 | D0XN8C |  |
0.253 | ||
| ENC000473 |  |
0.467 | D03ZJE |  |
0.253 | ||