Natural Product: ENC001175

NPs Basic Information

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Name
4-(1,1,3,3-Tetramethylbutyl)phenyl trimethylsilyl ether
Molecular Formula C17H30OSi
IUPAC Name*
trimethyl-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]silane
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O[Si](C)(C)C
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
InChIKey
LGVXTVHRVKVONW-UHFFFAOYSA-N
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 #
CAS NA
PubChem CID 528938
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropanes
          • Direct Parent: Phenylpropanes

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.26 Plasma Protein Binding (PPB): 98.94%
Volume Distribution (VD): 5.892 Fu: 1.26%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 3.429 Half-life (T1/2): 0.074

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.