NPs Basic Information
|
Name |
2,4-Dimethylundecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
2,4-dimethylundecane
|
|
| SMILES |
CCCCCCCC(C)CC(C)C
|
|
| InChI |
InChI=1S/C13H28/c1-5-6-7-8-9-10-13(4)11-12(2)3/h12-13H,5-11H2,1-4H3
|
|
| InChIKey |
WMZNFELFMFOGCC-UHFFFAOYSA-N
|
|
| Synonyms |
2,4-DIMETHYLUNDECANE; Undecane, 2,4-dimethyl-; 17312-80-0; 2,4Dimethyl-undecane; 2,4-Dimethylundecan; DTXSID20873298
|
|
| CAS | 17312-80-0 | |
| PubChem CID | 28476 | |
| 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: | 6.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.445 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.382 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.563 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.485 | Plasma Protein Binding (PPB): | 97.78% |
| Volume Distribution (VD): | 2.941 | Fu: | 2.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.753 | CYP1A2-substrate: | 0.259 |
| CYP2C19-inhibitor: | 0.56 | CYP2C19-substrate: | 0.685 |
| CYP2C9-inhibitor: | 0.47 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.042 |
| CYP3A4-inhibitor: | 0.158 | CYP3A4-substrate: | 0.125 |
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ADMET: Excretion
| Clearance (CL): | 7.537 | Half-life (T1/2): | 0.119 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.18 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.838 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.304 |
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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 | ||
| ENC001156 |  |
0.921 | D0T9TJ |  |
0.291 | ||
| ENC001144 |  |
0.914 | D05ATI |  |
0.281 | ||
| ENC001131 |  |
0.707 | D0N3NO |  |
0.267 | ||
| ENC000459 |  |
0.676 | D0ZI4H |  |
0.267 | ||
| ENC000797 |  |
0.667 | D0AY9Q |  |
0.262 | ||
| ENC001241 |  |
0.659 | D0G2KD |  |
0.260 | ||
| ENC000558 |  |
0.619 | D02MLW |  |
0.259 | ||
| ENC001148 |  |
0.619 | D05QNO |  |
0.258 | ||
| ENC001207 |  |
0.605 | D0D9NY |  |
0.256 | ||
| ENC001158 |  |
0.605 | D0Z5SM |  |
0.254 | ||