NPs Basic Information
|
Name |
2,5-Dimethyl-2-undecene
|
| Molecular Formula | C13H26 | |
| IUPAC Name* |
2,5-dimethylundec-2-ene
|
|
| SMILES |
CCCCCCC(C)CC=C(C)C
|
|
| InChI |
InChI=1S/C13H26/c1-5-6-7-8-9-13(4)11-10-12(2)3/h10,13H,5-9,11H2,1-4H3
|
|
| InChIKey |
VIOGPKWXSDMDFJ-UHFFFAOYSA-N
|
|
| Synonyms |
2,5-Dimethyl-2-undecene; 2,5-dimethylundec-2-ene; 2-Undecene, 2,5-dimethyl-; 49622-16-4
|
|
| CAS | NA | |
| PubChem CID | 521257 | |
| 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: | 182.35 | ALogp: | 6.2 |
| 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: | 0.369 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.397 | MDCK Permeability: | 0.00001180 |
| Pgp-inhibitor: | 0.039 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.95 |
| 30% Bioavailability (F30%): | 0.938 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.545 | Plasma Protein Binding (PPB): | 98.22% |
| Volume Distribution (VD): | 4.687 | Fu: | 2.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.232 |
| CYP2C19-inhibitor: | 0.592 | CYP2C19-substrate: | 0.696 |
| CYP2C9-inhibitor: | 0.5 | CYP2C9-substrate: | 0.888 |
| CYP2D6-inhibitor: | 0.071 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.127 |
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ADMET: Excretion
| Clearance (CL): | 11.293 | Half-life (T1/2): | 0.12 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.267 |
| Drug-inuced Liver Injury (DILI): | 0.044 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.012 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.912 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.974 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.134 |
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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 | ||
| ENC000554 |  |
0.590 | D0M1PQ |  |
0.356 | ||
| ENC001144 |  |
0.558 | D0AY9Q |  |
0.262 | ||
| ENC000519 |  |
0.548 | D01QLH |  |
0.239 | ||
| ENC000797 |  |
0.548 | D0ZI4H |  |
0.239 | ||
| ENC000583 |  |
0.522 | D0N3NO |  |
0.239 | ||
| ENC001131 |  |
0.522 | D0I4DQ |  |
0.238 | ||
| ENC000459 |  |
0.512 | D0G2KD |  |
0.228 | ||
| ENC000580 |  |
0.512 | D0D9NY |  |
0.225 | ||
| ENC001148 |  |
0.511 | D05ATI |  |
0.224 | ||
| ENC001156 |  |
0.490 | D06FEA |  |
0.224 | ||