NPs Basic Information
|
Name |
2,6-Dimethyloctane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
2,6-dimethyloctane
|
|
| SMILES |
CCC(C)CCCC(C)C
|
|
| InChI |
InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3
|
|
| InChIKey |
ZALHPSXXQIPKTQ-UHFFFAOYSA-N
|
|
| Synonyms |
2,6-DIMETHYLOCTANE; 2051-30-1; Octane, 2,6-dimethyl-; NSC91459; NSC 91459; Octane,6-dimethyl-; 2,6-Dimethyl octane; DTXSID7058628; CAA05130; MFCD00042892; NSC-91459; R-(-)-2,6-DIMETHYLOCTANE; AKOS015841663; D1212; FT-0691484; T70540; J-013372; Q2876225
|
|
| CAS | 2051-30-1 | |
| PubChem CID | 16319 | |
| 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: | 142.28 | ALogp: | 5.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.28 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.317 |
| 30% Bioavailability (F30%): | 0.853 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.762 | Plasma Protein Binding (PPB): | 96.18% |
| Volume Distribution (VD): | 2.283 | Fu: | 3.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.922 | CYP1A2-substrate: | 0.594 |
| CYP2C19-inhibitor: | 0.483 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.713 | CYP2C9-substrate: | 0.87 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.194 |
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ADMET: Excretion
| Clearance (CL): | 8.48 | Half-life (T1/2): | 0.202 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.088 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.508 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.365 |
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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 | ||
| ENC000536 |  |
0.650 | D0Y3KG |  |
0.238 | ||
| ENC000581 |  |
0.618 | D0R6BR |  |
0.236 | ||
| ENC000582 |  |
0.611 | D00FSV |  |
0.232 | ||
| ENC000806 |  |
0.610 | D00WUF |  |
0.227 | ||
| ENC000768 |  |
0.576 | D0K5WS |  |
0.224 | ||
| ENC001130 |  |
0.568 | D0ZK8H |  |
0.211 | ||
| ENC001129 |  |
0.568 | D0M1PQ |  |
0.209 | ||
| ENC001246 |  |
0.541 | D0B2OT |  |
0.205 | ||
| ENC000815 |  |
0.537 | D03LGY |  |
0.197 | ||
| ENC000769 |  |
0.525 | D05PLH |  |
0.197 | ||