NPs Basic Information
|
Name |
2,6,6-Trimethyldecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
2,6,6-trimethyldecane
|
|
| SMILES |
CCCCC(C)(C)CCCC(C)C
|
|
| InChI |
InChI=1S/C13H28/c1-6-7-10-13(4,5)11-8-9-12(2)3/h12H,6-11H2,1-5H3
|
|
| InChIKey |
NZNSYLJOHCLJIF-UHFFFAOYSA-N
|
|
| Synonyms |
2,6,6-Trimethyldecane; 62108-24-1; Decane, 2,6,6-trimethyl-; 2,6,6-trimethyl-decane; 2,6,6-Trimethyldecane #; DTXSID90337933; LMFA11000683
|
|
| CAS | 62108-24-1 | |
| PubChem CID | 545605 | |
| 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: | 6.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.499 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.389 | MDCK Permeability: | 0.00000973 |
| Pgp-inhibitor: | 0.05 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.782 |
| 30% Bioavailability (F30%): | 0.904 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.469 | Plasma Protein Binding (PPB): | 97.94% |
| Volume Distribution (VD): | 2.687 | Fu: | 2.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.309 | CYP1A2-substrate: | 0.778 |
| CYP2C19-inhibitor: | 0.602 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.357 | CYP2C9-substrate: | 0.966 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.102 |
| CYP3A4-inhibitor: | 0.268 | CYP3A4-substrate: | 0.165 |
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ADMET: Excretion
| Clearance (CL): | 5.341 | Half-life (T1/2): | 0.116 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.444 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.947 |
| Respiratory Toxicity: | 0.34 |
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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 | ||
| ENC001263 |  |
0.676 | D05PLH |  |
0.246 | ||
| ENC000459 |  |
0.525 | D0D9NY |  |
0.244 | ||
| ENC000629 |  |
0.511 | D08SJZ |  |
0.224 | ||
| ENC000900 |  |
0.500 | D01QLH |  |
0.217 | ||
| ENC000558 |  |
0.457 | D0L7AS |  |
0.213 | ||
| ENC001144 |  |
0.435 | D0R6BR |  |
0.206 | ||
| ENC000581 |  |
0.432 | D0Y3KG |  |
0.200 | ||
| ENC000490 |  |
0.429 | D09ANG |  |
0.200 | ||
| ENC000583 |  |
0.408 | D03LGY |  |
0.192 | ||
| ENC001264 |  |
0.408 | D00FSV |  |
0.190 | ||