NPs Basic Information
|
Name |
2,6,6-Trimethyloctane
|
| Molecular Formula | C11H24 | |
| IUPAC Name* |
2,6,6-trimethyloctane
|
|
| SMILES |
CCC(C)(C)CCCC(C)C
|
|
| InChI |
InChI=1S/C11H24/c1-6-11(4,5)9-7-8-10(2)3/h10H,6-9H2,1-5H3
|
|
| InChIKey |
RUPXAIGHLDMSOL-UHFFFAOYSA-N
|
|
| Synonyms |
2,6,6-Trimethyloctane; Octane, 2,6,6-trimethyl-; 54166-32-4; 2,6,6-Trimethyloctane #; LMFA11000684
|
|
| CAS | NA | |
| PubChem CID | 551285 | |
| 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: | 156.31 | ALogp: | 5.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.535 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.341 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.665 |
| 30% Bioavailability (F30%): | 0.839 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.639 | Plasma Protein Binding (PPB): | 97.21% |
| Volume Distribution (VD): | 2.441 | Fu: | 3.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.431 | CYP1A2-substrate: | 0.857 |
| CYP2C19-inhibitor: | 0.592 | CYP2C19-substrate: | 0.935 |
| CYP2C9-inhibitor: | 0.467 | CYP2C9-substrate: | 0.964 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.238 |
| CYP3A4-inhibitor: | 0.138 | CYP3A4-substrate: | 0.201 |
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ADMET: Excretion
| Clearance (CL): | 6.381 | Half-life (T1/2): | 0.181 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.061 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.375 | Carcinogencity: | 0.072 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.492 |
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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 | ||
| ENC001239 |  |
0.676 | D05PLH |  |
0.250 | ||
| ENC000629 |  |
0.590 | D0R6BR |  |
0.228 | ||
| ENC000900 |  |
0.543 | D0M1PQ |  |
0.200 | ||
| ENC000389 |  |
0.500 | D0Y3KG |  |
0.200 | ||
| ENC000561 |  |
0.472 | D0QC3M |  |
0.197 | ||
| ENC000503 |  |
0.459 | D0D9NY |  |
0.197 | ||
| ENC000459 |  |
0.410 | D00WUF |  |
0.191 | ||
| ENC001015 |  |
0.390 | D02KBD |  |
0.190 | ||
| ENC000581 |  |
0.390 | D05VIX |  |
0.188 | ||
| ENC000590 |  |
0.366 | D0Y4AW |  |
0.175 | ||