NPs Basic Information
|
Name |
2,4,6-Trimethyldecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
2,4,6-trimethyldecane
|
|
| SMILES |
CCCCC(C)CC(C)CC(C)C
|
|
| InChI |
InChI=1S/C13H28/c1-6-7-8-12(4)10-13(5)9-11(2)3/h11-13H,6-10H2,1-5H3
|
|
| InChIKey |
NPHSALVLRUCAFH-UHFFFAOYSA-N
|
|
| Synonyms |
2,4,6-Trimethyldecane; Decane, 2,4,6-trimethyl-; 2,4,6-trimethyl-decane; 62108-27-4; 2,4,6-Trimethyldecane #; DTXSID90880838; CHEBI:151078
|
|
| CAS | 62108-27-4 | |
| PubChem CID | 537327 | |
| 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: | 6.4 |
| 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: | 0.506 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.389 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.192 |
| 30% Bioavailability (F30%): | 0.839 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.68 | Plasma Protein Binding (PPB): | 97.41% |
| Volume Distribution (VD): | 2.746 | Fu: | 2.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.79 | CYP1A2-substrate: | 0.4 |
| CYP2C19-inhibitor: | 0.533 | CYP2C19-substrate: | 0.865 |
| CYP2C9-inhibitor: | 0.645 | CYP2C9-substrate: | 0.914 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.045 |
| CYP3A4-inhibitor: | 0.159 | CYP3A4-substrate: | 0.159 |
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ADMET: Excretion
| Clearance (CL): | 10.075 | Half-life (T1/2): | 0.136 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.158 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.769 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.141 |
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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 | ||
| ENC001144 |  |
0.650 | D00WUF |  |
0.240 | ||
| ENC001158 |  |
0.619 | D0ZI4H |  |
0.228 | ||
| ENC001174 |  |
0.610 | D0N3NO |  |
0.227 | ||
| ENC000583 |  |
0.605 | D00FSV |  |
0.225 | ||
| ENC005689 |  |
0.583 | D0Y3KG |  |
0.200 | ||
| ENC000505 |  |
0.583 | D0T9TJ |  |
0.200 | ||
| ENC000581 |  |
0.575 | D0X4FM |  |
0.198 | ||
| ENC001132 |  |
0.568 | D0B2OT |  |
0.196 | ||
| ENC001156 |  |
0.565 | D0K3ZR |  |
0.195 | ||
| ENC001131 |  |
0.533 | D03LGY |  |
0.192 | ||