NPs Basic Information
|
Name |
4,6-Dimethyldodecane
|
| Molecular Formula | C14H30 | |
| IUPAC Name* |
4,6-dimethyldodecane
|
|
| SMILES |
CCCCCCC(C)CC(C)CCC
|
|
| InChI |
InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3
|
|
| InChIKey |
FNUQJWPIADDMRS-UHFFFAOYSA-N
|
|
| Synonyms |
4,6-Dimethyldodecane; 61141-72-8; Dodecane, 4,6-dimethyl-; 4,6-Dimethyldodecane #; CHEBI:84249; DTXSID70873324; LMFA11000691; Q27157617
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|
| CAS | 61141-72-8 | |
| PubChem CID | 545627 | |
| 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: | -4.423 | MDCK Permeability: | 0.00000989 |
| Pgp-inhibitor: | 0.035 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.605 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.468 | Plasma Protein Binding (PPB): | 97.85% |
| Volume Distribution (VD): | 3.152 | Fu: | 2.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.811 | CYP1A2-substrate: | 0.26 |
| CYP2C19-inhibitor: | 0.497 | CYP2C19-substrate: | 0.723 |
| CYP2C9-inhibitor: | 0.432 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.092 | CYP2D6-substrate: | 0.058 |
| CYP3A4-inhibitor: | 0.218 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 7.691 | Half-life (T1/2): | 0.103 |
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ADMET: Toxicity
| hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.131 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.041 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.26 |
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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 | ||
| ENC001174 |  |
0.795 | D03LGY |  |
0.300 | ||
| ENC001131 |  |
0.780 | D0Y3KG |  |
0.280 | ||
| ENC000519 |  |
0.744 | D0N3NO |  |
0.273 | ||
| ENC001132 |  |
0.738 | D0ZI4H |  |
0.272 | ||
| ENC001148 |  |
0.732 | D0T9TJ |  |
0.271 | ||
| ENC001247 |  |
0.692 | D0AY9Q |  |
0.270 | ||
| ENC001155 |  |
0.682 | D0X4FM |  |
0.256 | ||
| ENC001144 |  |
0.667 | D02MLW |  |
0.250 | ||
| ENC000580 |  |
0.667 | D05ATI |  |
0.250 | ||
| ENC000583 |  |
0.659 | D0D9NY |  |
0.247 | ||