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Name |
4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether
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Molecular Formula | C17H30OSi | |
IUPAC Name* |
trimethyl-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]silane
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SMILES |
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O[Si](C)(C)C
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InChI |
InChI=1S/C17H30OSi/c1-16(2,3)13-17(4,5)14-9-11-15(12-10-14)18-19(6,7)8/h9-12H,13H2,1-8H3
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InChIKey |
LGVXTVHRVKVONW-UHFFFAOYSA-N
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Synonyms |
Trimethyl[4-(1,1,3,3,-tetramethylbutyl)phenoxy]silane; Trimethyl(4-(2,4,4-trimethylpentan-2-yl)phenoxy)silane; 78721-87-6; Phenol, 4-tert.-octyl, TMS; SCHEMBL16047207; 4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether; trimethyl-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]silane; 4-tert-Octylphenol, TMS derivative; trimethyl(4-(1,1,3,3-tetramethylbutyl)phenoxy)silane; 4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether #
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CAS | NA | |
PubChem CID | 528938 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 278.5 | ALogp: | 5.6 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 9.2 | Aromatic Rings: | 1 |
Heavy Atoms: | 19 | QED Weighted: | 0.634 |
Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00000982 |
Pgp-inhibitor: | 0.729 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.891 | 20% Bioavailability (F20%): | 0.838 |
30% Bioavailability (F30%): | 0.172 |
Blood-Brain-Barrier Penetration (BBB): | 0.26 | Plasma Protein Binding (PPB): | 98.94% |
Volume Distribution (VD): | 5.892 | Fu: | 1.26% |
CYP1A2-inhibitor: | 0.335 | CYP1A2-substrate: | 0.946 |
CYP2C19-inhibitor: | 0.748 | CYP2C19-substrate: | 0.936 |
CYP2C9-inhibitor: | 0.562 | CYP2C9-substrate: | 0.957 |
CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.694 |
CYP3A4-inhibitor: | 0.124 | CYP3A4-substrate: | 0.223 |
Clearance (CL): | 3.429 | Half-life (T1/2): | 0.074 |
hERG Blockers: | 0.09 | Human Hepatotoxicity (H-HT): | 0.018 |
Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.009 |
Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.122 |
Skin Sensitization: | 0.483 | Carcinogencity: | 0.034 |
Eye Corrosion: | 0.962 | Eye Irritation: | 0.986 |
Respiratory Toxicity: | 0.068 |