NPs Basic Information
|
Name |
2,6,10-Trimethyltridecane
|
| Molecular Formula | C16H34 | |
| IUPAC Name* |
2,6,10-trimethyltridecane
|
|
| SMILES |
CCCC(C)CCCC(C)CCCC(C)C
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|
| InChI |
InChI=1S/C16H34/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h14-16H,6-13H2,1-5H3
|
|
| InChIKey |
MSRQAOLBRXEIHE-UHFFFAOYSA-N
|
|
| Synonyms |
2,6,10-TRIMETHYLTRIDECANE; 3891-99-4; Tridecane, 2,6,10-trimethyl-; Tridecane, 2,6,10-trimethyl; 2,6,10-trimethyl-tridecane; DTXSID00959685
|
|
| CAS | 3891-99-4 | |
| PubChem CID | 19774 | |
| 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: | 226.44 | ALogp: | 8.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.422 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.421 | MDCK Permeability: | 0.00000970 |
| Pgp-inhibitor: | 0.048 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.392 |
| 30% Bioavailability (F30%): | 0.913 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.419 | Plasma Protein Binding (PPB): | 98.10% |
| Volume Distribution (VD): | 2.829 | Fu: | 2.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.421 | CYP1A2-substrate: | 0.201 |
| CYP2C19-inhibitor: | 0.409 | CYP2C19-substrate: | 0.76 |
| CYP2C9-inhibitor: | 0.459 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.042 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 6.767 | Half-life (T1/2): | 0.056 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.183 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.21 |
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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 | ||
| ENC000766 |  |
0.854 | D00FSV |  |
0.411 | ||
| ENC000536 |  |
0.804 | D03LGY |  |
0.280 | ||
| ENC000538 |  |
0.804 | D0X4FM |  |
0.216 | ||
| ENC000902 |  |
0.792 | D0Y3KG |  |
0.211 | ||
| ENC001286 |  |
0.709 | D0ZI4H |  |
0.208 | ||
| ENC000441 |  |
0.702 | D0N3NO |  |
0.206 | ||
| ENC000627 |  |
0.667 | D05QNO |  |
0.197 | ||
| ENC000622 |  |
0.660 | D0T9TJ |  |
0.195 | ||
| ENC000806 |  |
0.660 | D0D9NY |  |
0.191 | ||
| ENC000354 |  |
0.644 | D0K5WS |  |
0.186 | ||