NPs Basic Information
|
Name |
2,6,10-Trimethyltetradecane
|
| Molecular Formula | C17H36 | |
| IUPAC Name* |
2,6,10-trimethyltetradecane
|
|
| SMILES |
CCCCC(C)CCCC(C)CCCC(C)C
|
|
| InChI |
InChI=1S/C17H36/c1-6-7-11-16(4)13-9-14-17(5)12-8-10-15(2)3/h15-17H,6-14H2,1-5H3
|
|
| InChIKey |
IMTCMWSWXFQQDL-UHFFFAOYSA-N
|
|
| Synonyms |
2,6,10-Trimethyltetradecane; Tetradecane, 2,6,10-trimethyl-; 14905-56-7; UKT7FUH5HQ; UNII-UKT7FUH5HQ; 2,6,10-trimethyl-tetradecane; DTXSID90933535
|
|
| CAS | 14905-56-7 | |
| PubChem CID | 85785 | |
| 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: | 240.5 | ALogp: | 8.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.391 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.463 | MDCK Permeability: | 0.00000837 |
| Pgp-inhibitor: | 0.036 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.395 |
| 30% Bioavailability (F30%): | 0.924 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.36 | Plasma Protein Binding (PPB): | 98.31% |
| Volume Distribution (VD): | 2.883 | Fu: | 2.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.332 | CYP1A2-substrate: | 0.195 |
| CYP2C19-inhibitor: | 0.375 | CYP2C19-substrate: | 0.643 |
| CYP2C9-inhibitor: | 0.353 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.073 | CYP2D6-substrate: | 0.033 |
| CYP3A4-inhibitor: | 0.169 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 6.487 | Half-life (T1/2): | 0.046 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.195 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.949 |
| Respiratory Toxicity: | 0.209 |
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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 | ||
| ENC000538 |  |
0.900 | D00FSV |  |
0.442 | ||
| ENC000537 |  |
0.854 | D03LGY |  |
0.253 | ||
| ENC000536 |  |
0.755 | D0ZI4H |  |
0.250 | ||
| ENC000441 |  |
0.754 | D0X4FM |  |
0.247 | ||
| ENC000902 |  |
0.745 | D0N3NO |  |
0.237 | ||
| ENC000627 |  |
0.717 | D05QNO |  |
0.221 | ||
| ENC000354 |  |
0.695 | D0T9TJ |  |
0.220 | ||
| ENC001722 |  |
0.689 | D0D9NY |  |
0.211 | ||
| ENC001286 |  |
0.672 | D05ATI |  |
0.208 | ||
| ENC000622 |  |
0.654 | D0AY9Q |  |
0.205 | ||