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Name |
2,6-Dimethyloctane
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Molecular Formula | C10H22 | |
IUPAC Name* |
2,6-dimethyloctane
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SMILES |
CCC(C)CCCC(C)C
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InChI |
InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3
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InChIKey |
ZALHPSXXQIPKTQ-UHFFFAOYSA-N
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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
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CAS | 2051-30-1 | |
PubChem CID | 16319 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.762 | Plasma Protein Binding (PPB): | 96.18% |
Volume Distribution (VD): | 2.283 | Fu: | 3.14% |
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 |
Clearance (CL): | 8.48 | Half-life (T1/2): | 0.202 |
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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