NPs Basic Information
|
Name |
2,4,6-Trimethyl-1-nonene
|
| Molecular Formula | C12H24 | |
| IUPAC Name* |
2,4,6-trimethylnon-1-ene
|
|
| SMILES |
CCCC(C)CC(C)CC(=C)C
|
|
| InChI |
InChI=1S/C12H24/c1-6-7-11(4)9-12(5)8-10(2)3/h11-12H,2,6-9H2,1,3-5H3
|
|
| InChIKey |
QFMQAIUZMMQKTB-UHFFFAOYSA-N
|
|
| Synonyms |
2,4,6-Trimethyl-1-nonene; 2,4,6-trimethylnon-1-ene; 144043-16-3; 2,4,6,-trimethyl-1-nonene; DTXSID10336761; 55771-40-9
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|
| CAS | 144043-16-3 | |
| PubChem CID | 536118 | |
| 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: | 168.32 | ALogp: | 5.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.493 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.351 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.784 |
| 30% Bioavailability (F30%): | 0.268 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.967 | Plasma Protein Binding (PPB): | 89.63% |
| Volume Distribution (VD): | 2.657 | Fu: | 10.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.705 |
| CYP2C19-inhibitor: | 0.389 | CYP2C19-substrate: | 0.893 |
| CYP2C9-inhibitor: | 0.414 | CYP2C9-substrate: | 0.872 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.267 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.178 |
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ADMET: Excretion
| Clearance (CL): | 12.196 | Half-life (T1/2): | 0.179 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.119 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.707 | Carcinogencity: | 0.205 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.051 |
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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 | ||
| ENC000505 |  |
0.543 | D0Y3KG |  |
0.267 | ||
| ENC005689 |  |
0.543 | D00WUF |  |
0.255 | ||
| ENC001174 |  |
0.537 | D0M1PQ |  |
0.239 | ||
| ENC001241 |  |
0.468 | D05PLH |  |
0.219 | ||
| ENC001207 |  |
0.444 | D03LGY |  |
0.217 | ||
| ENC001131 |  |
0.435 | D0ZK8H |  |
0.214 | ||
| ENC001132 |  |
0.435 | D0HD9K |  |
0.200 | ||
| ENC000582 |  |
0.432 | D0F0YZ |  |
0.197 | ||
| ENC001128 |  |
0.404 | D00MYT |  |
0.197 | ||
| ENC001144 |  |
0.400 | D07CNL |  |
0.192 | ||