NPs Basic Information
|
Name |
3,4,5,6-Tetramethyloctane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
3,4,5,6-tetramethyloctane
|
|
| SMILES |
CCC(C)C(C)C(C)C(C)CC
|
|
| InChI |
InChI=1S/C12H26/c1-7-9(3)11(5)12(6)10(4)8-2/h9-12H,7-8H2,1-6H3
|
|
| InChIKey |
NADJQGPTQSFIHB-UHFFFAOYSA-N
|
|
| Synonyms |
3,4,5,6-Tetramethyloctane; Octane, 3,4,5,6-tetramethyl-; 62185-21-1; 3,4,5,6-Tetramethyloctane, c; 3,4,5,6-Tetramethyloctane #; 3,4,5,6-Tetramethyloctane, a; 3,4,5,6-Tetramethyloctane, b; 3,4,5,6-Tetramethyloctane, d; 3,4,5,6-Tetramethyloctane, e; 3,4,5,6-Tetramethyloctane, f; DTXSID20335689
|
|
| CAS | 62185-21-1 | |
| PubChem CID | 526427 | |
| 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: | 5.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.551 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.365 | MDCK Permeability: | 0.00000767 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.801 |
| 30% Bioavailability (F30%): | 0.861 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.666 | Plasma Protein Binding (PPB): | 96.66% |
| Volume Distribution (VD): | 2.778 | Fu: | 2.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.847 | CYP1A2-substrate: | 0.802 |
| CYP2C19-inhibitor: | 0.168 | CYP2C19-substrate: | 0.953 |
| CYP2C9-inhibitor: | 0.545 | CYP2C9-substrate: | 0.129 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.114 |
| CYP3A4-inhibitor: | 0.587 | CYP3A4-substrate: | 0.686 |
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ADMET: Excretion
| Clearance (CL): | 13.01 | Half-life (T1/2): | 0.155 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.085 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.035 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.926 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.068 |
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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 | ||
| ENC000462 |  |
0.576 | D0B2OT |  |
0.213 | ||
| ENC001213 |  |
0.429 | D0K4MH |  |
0.197 | ||
| ENC000470 |  |
0.368 | D0ZK8H |  |
0.190 | ||
| ENC000780 |  |
0.341 | D0A3HB |  |
0.185 | ||
| ENC001158 |  |
0.333 | D0P7VJ |  |
0.174 | ||
| ENC000768 |  |
0.333 | D08QME |  |
0.172 | ||
| ENC000182 |  |
0.324 | D08HUC |  |
0.172 | ||
| ENC001207 |  |
0.306 | D0BZ7W |  |
0.171 | ||
| ENC000903 |  |
0.302 | D0A4JK |  |
0.169 | ||
| ENC000503 |  |
0.302 | D0U9QU |  |
0.169 | ||