NPs Basic Information
|
Name |
2,3,6,7-Tetramethyloctane
|
| Molecular Formula | C12H26 | |
| IUPAC Name* |
2,3,6,7-tetramethyloctane
|
|
| SMILES |
CC(C)C(C)CCC(C)C(C)C
|
|
| InChI |
InChI=1S/C12H26/c1-9(2)11(5)7-8-12(6)10(3)4/h9-12H,7-8H2,1-6H3
|
|
| InChIKey |
FZCGYGCYZRXLDY-UHFFFAOYSA-N
|
|
| Synonyms |
2,3,6,7-Tetramethyloctane; Octane, 2,3,6,7-tetramethyl-; 52670-34-5; 2,3,6,7-Tetramethyloctane #; DTXSID60880744; CHEBI:151050; AKOS006285174; Q22046651
|
|
| CAS | 52670-34-5 | |
| PubChem CID | 537765 | |
| 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: | -4.303 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.883 |
| 30% Bioavailability (F30%): | 0.897 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.56 | Plasma Protein Binding (PPB): | 97.29% |
| Volume Distribution (VD): | 2.267 | Fu: | 2.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.332 | CYP1A2-substrate: | 0.643 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.958 |
| CYP2C9-inhibitor: | 0.35 | CYP2C9-substrate: | 0.218 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.665 |
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ADMET: Excretion
| Clearance (CL): | 11.205 | Half-life (T1/2): | 0.12 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.503 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.08 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC000470 |  |
0.486 | D0B2OT |  |
0.213 | ||
| ENC001171 |  |
0.429 | D00BLL |  |
0.204 | ||
| ENC000462 |  |
0.405 | D0M1PQ |  |
0.191 | ||
| ENC001158 |  |
0.391 | D0BZ7W |  |
0.185 | ||
| ENC002241 |  |
0.349 | D0A3HB |  |
0.185 | ||
| ENC001246 |  |
0.326 | D0Y7LD |  |
0.177 | ||
| ENC000622 |  |
0.321 | D0P7VJ |  |
0.174 | ||
| ENC001207 |  |
0.306 | D0U9QU |  |
0.169 | ||
| ENC000503 |  |
0.302 | D00FSV |  |
0.163 | ||
| ENC000536 |  |
0.296 | D04MWJ |  |
0.163 | ||