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Name |
3,4,5,6-Tetramethyloctane
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Molecular Formula | C12H26 | |
IUPAC Name* |
3,4,5,6-tetramethyloctane
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SMILES |
CCC(C)C(C)C(C)C(C)CC
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InChI |
InChI=1S/C12H26/c1-7-9(3)11(5)12(6)10(4)8-2/h9-12H,7-8H2,1-6H3
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InChIKey |
NADJQGPTQSFIHB-UHFFFAOYSA-N
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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
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CAS | 62185-21-1 | |
PubChem CID | 526427 | |
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 | |
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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: | 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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.666 | Plasma Protein Binding (PPB): | 96.66% |
Volume Distribution (VD): | 2.778 | Fu: | 2.51% |
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 |
Clearance (CL): | 13.01 | Half-life (T1/2): | 0.155 |
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 |
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 |