NPs Basic Information
|
Name |
3-Methyldecane
|
| Molecular Formula | C11H24 | |
| IUPAC Name* |
3-methyldecane
|
|
| SMILES |
CCCCCCCC(C)CC
|
|
| InChI |
InChI=1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3
|
|
| InChIKey |
JJRUZTXRDDMYGM-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methyldecane; Decane, 3-methyl-; 13151-34-3; xi-3-Methyldecane; 2-Ethylnonane; starbld0027044; DTXSID60871213; CHEBI:187733; LMFA11000392; AKOS006274341
|
|
| CAS | 13151-34-3 | |
| PubChem CID | 92239 | |
| 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: | 156.31 | ALogp: | 5.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.459 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.368 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.752 |
| 30% Bioavailability (F30%): | 0.976 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.649 | Plasma Protein Binding (PPB): | 97.12% |
| Volume Distribution (VD): | 2.908 | Fu: | 2.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.944 | CYP1A2-substrate: | 0.482 |
| CYP2C19-inhibitor: | 0.566 | CYP2C19-substrate: | 0.583 |
| CYP2C9-inhibitor: | 0.456 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.131 | CYP3A4-substrate: | 0.129 |
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ADMET: Excretion
| Clearance (CL): | 6.501 | Half-life (T1/2): | 0.17 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.014 |
| Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.848 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.976 |
| Respiratory Toxicity: | 0.495 |
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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 |  |
0.900 | D05ATI |  |
0.305 | ||
| ENC000850 |  |
0.769 | D02MLW |  |
0.291 | ||
| ENC001148 |  |
0.750 | D0AY9Q |  |
0.286 | ||
| ENC000519 |  |
0.714 | D0G2KD |  |
0.278 | ||
| ENC001131 |  |
0.711 | D0Z5SM |  |
0.273 | ||
| ENC001155 |  |
0.692 | D0I4DQ |  |
0.269 | ||
| ENC000459 |  |
0.676 | D01QLH |  |
0.268 | ||
| ENC000769 |  |
0.667 | D05QNO |  |
0.258 | ||
| ENC000583 |  |
0.667 | D0D9NY |  |
0.257 | ||
| ENC000420 |  |
0.629 | D0XN8C |  |
0.254 | ||