NPs Basic Information
|
Name |
2,4-Dimethyldecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
2,4-dimethyldecane
|
|
| SMILES |
CCCCCCC(C)CC(C)C
|
|
| InChI |
InChI=1S/C12H26/c1-5-6-7-8-9-12(4)10-11(2)3/h11-12H,5-10H2,1-4H3
|
|
| InChIKey |
OJAFXEXESSNPMH-UHFFFAOYSA-N
|
|
| Synonyms |
2,4-Dimethyldecane; Decane, 2,4-dimethyl-; 2801-84-5; 2,4-dimethyl-decane; starbld0046472; DTXSID30950701
|
|
| CAS | 2801-84-5 | |
| PubChem CID | 520357 | |
| 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: | 170.33 | ALogp: | 6.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.467 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.338 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.539 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.575 | Plasma Protein Binding (PPB): | 97.46% |
| Volume Distribution (VD): | 2.836 | Fu: | 2.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.852 | CYP1A2-substrate: | 0.345 |
| CYP2C19-inhibitor: | 0.582 | CYP2C19-substrate: | 0.783 |
| CYP2C9-inhibitor: | 0.543 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.05 |
| CYP3A4-inhibitor: | 0.127 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 8.17 | Half-life (T1/2): | 0.148 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.159 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.763 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.291 |
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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 |  |
0.914 | D0T9TJ |  |
0.262 | ||
| ENC001156 |  |
0.842 | D0N3NO |  |
0.262 | ||
| ENC001131 |  |
0.718 | D0ZI4H |  |
0.261 | ||
| ENC001241 |  |
0.667 | D01QLH |  |
0.256 | ||
| ENC001207 |  |
0.650 | D0AY9Q |  |
0.254 | ||
| ENC001158 |  |
0.650 | D00WUF |  |
0.250 | ||
| ENC000459 |  |
0.639 | D05ATI |  |
0.234 | ||
| ENC000554 |  |
0.639 | D02MLW |  |
0.224 | ||
| ENC000505 |  |
0.618 | D0G2KD |  |
0.221 | ||
| ENC005689 |  |
0.618 | D0D9NY |  |
0.218 | ||