NPs Basic Information
|
Name |
2,4-Dimethyldodecane
|
| Molecular Formula | C14H30 | |
| IUPAC Name* |
2,4-dimethyldodecane
|
|
| SMILES |
CCCCCCCCC(C)CC(C)C
|
|
| InChI |
InChI=1S/C14H30/c1-5-6-7-8-9-10-11-14(4)12-13(2)3/h13-14H,5-12H2,1-4H3
|
|
| InChIKey |
AFELDWXNIFIYOC-UHFFFAOYSA-N
|
|
| Synonyms |
2,4-Dimethyldodecane; 3-methyl-undecane; 6117-99-3; 2,4-dimethyl-dodecane; DTXSID90334801
|
|
| CAS | 6117-99-3 | |
| PubChem CID | 521960 | |
| 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: | 198.39 | ALogp: | 7.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.42 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.43 | MDCK Permeability: | 0.00000926 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.563 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.407 | Plasma Protein Binding (PPB): | 97.85% |
| Volume Distribution (VD): | 3.091 | Fu: | 2.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.62 | CYP1A2-substrate: | 0.215 |
| CYP2C19-inhibitor: | 0.527 | CYP2C19-substrate: | 0.568 |
| CYP2C9-inhibitor: | 0.397 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.037 |
| CYP3A4-inhibitor: | 0.179 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 6.987 | Half-life (T1/2): | 0.098 |
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ADMET: Toxicity
| hERG Blockers: | 0.051 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.205 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.889 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.991 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.305 |
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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 | ||
| ENC000583 |  |
0.921 | D05ATI |  |
0.328 | ||
| ENC001144 |  |
0.842 | D0T9TJ |  |
0.320 | ||
| ENC000558 |  |
0.690 | D05QNO |  |
0.303 | ||
| ENC001131 |  |
0.659 | D0G2KD |  |
0.299 | ||
| ENC001241 |  |
0.652 | D0Z5SM |  |
0.296 | ||
| ENC001155 |  |
0.644 | D02MLW |  |
0.279 | ||
| ENC000490 |  |
0.644 | D0D9NY |  |
0.278 | ||
| ENC001247 |  |
0.630 | D03ZJE |  |
0.276 | ||
| ENC000459 |  |
0.625 | D0XN8C |  |
0.276 | ||
| ENC000797 |  |
0.619 | D0Z5BC |  |
0.276 | ||