NPs Basic Information
|
Name |
3,6-Dimethyldecane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
3,6-dimethyldecane
|
|
| SMILES |
CCCCC(C)CCC(C)CC
|
|
| InChI |
InChI=1S/C12H26/c1-5-7-8-12(4)10-9-11(3)6-2/h11-12H,5-10H2,1-4H3
|
|
| InChIKey |
NQWFSCYWTXQNGG-UHFFFAOYSA-N
|
|
| Synonyms |
3,6-Dimethyldecane; Decane, 3,6-dimethyl-; 17312-53-7; DTXSID2058625
|
|
| CAS | 17312-53-7 | |
| PubChem CID | 519395 | |
| 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: | 0.499 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.365 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.56 |
| 30% Bioavailability (F30%): | 0.913 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.558 | Plasma Protein Binding (PPB): | 97.34% |
| Volume Distribution (VD): | 2.714 | Fu: | 2.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.901 | CYP1A2-substrate: | 0.496 |
| CYP2C19-inhibitor: | 0.469 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.559 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.067 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.095 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 7.769 | Half-life (T1/2): | 0.135 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.82 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.345 |
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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 | ||
| ENC000769 |  |
0.861 | D03LGY |  |
0.269 | ||
| ENC000582 |  |
0.778 | D0Y3KG |  |
0.261 | ||
| ENC001128 |  |
0.763 | D0X4FM |  |
0.244 | ||
| ENC000581 |  |
0.694 | D08QME |  |
0.228 | ||
| ENC000768 |  |
0.657 | D0ZI4H |  |
0.220 | ||
| ENC001130 |  |
0.641 | D0N3NO |  |
0.218 | ||
| ENC001174 |  |
0.641 | D00FSV |  |
0.218 | ||
| ENC000806 |  |
0.636 | D01QLH |  |
0.200 | ||
| ENC000506 |  |
0.600 | D05PLH |  |
0.197 | ||
| ENC001131 |  |
0.595 | D00MYT |  |
0.194 | ||