NPs Basic Information
|
Name |
3,6-Dimethylundecane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
3,6-dimethylundecane
|
|
| SMILES |
CCCCCC(C)CCC(C)CC
|
|
| InChI |
InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3
|
|
| InChIKey |
WLUQEGDKTQZXBV-UHFFFAOYSA-N
|
|
| Synonyms |
3,6-Dimethylundecane; Undecane, 3,6-dimethyl-; 17301-28-9; Undecane,3,6-dimethyl-; 3,6-Dimethylundecane #; DTXSID7058624
|
|
| CAS | 17301-28-9 | |
| PubChem CID | 86539 | |
| 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: | 184.36 | ALogp: | 6.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.445 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.398 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.603 |
| 30% Bioavailability (F30%): | 0.934 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.468 | Plasma Protein Binding (PPB): | 97.63% |
| Volume Distribution (VD): | 2.791 | Fu: | 2.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.865 | CYP1A2-substrate: | 0.38 |
| CYP2C19-inhibitor: | 0.469 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.499 | CYP2C9-substrate: | 0.86 |
| CYP2D6-inhibitor: | 0.082 | CYP2D6-substrate: | 0.06 |
| CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 7.236 | Half-life (T1/2): | 0.108 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.105 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.885 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.962 |
| Respiratory Toxicity: | 0.338 |
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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 | ||
| ENC001129 |  |
0.861 | D03LGY |  |
0.275 | ||
| ENC000582 |  |
0.718 | D0X4FM |  |
0.250 | ||
| ENC001131 |  |
0.707 | D0Y3KG |  |
0.245 | ||
| ENC001128 |  |
0.707 | D01QLH |  |
0.239 | ||
| ENC000806 |  |
0.705 | D00FSV |  |
0.235 | ||
| ENC000554 |  |
0.676 | D0ZI4H |  |
0.226 | ||
| ENC001130 |  |
0.675 | D0N3NO |  |
0.225 | ||
| ENC000797 |  |
0.667 | D0AY9Q |  |
0.222 | ||
| ENC000580 |  |
0.632 | D0T9TJ |  |
0.220 | ||
| ENC000519 |  |
0.625 | D08QME |  |
0.217 | ||