NPs Basic Information

Name
1,4-Cyclohexadiene, 1,3,6-tris(trimethylsilyl)-
Molecular Formula C15H32Si3
IUPAC Name*
[2,4-bis(trimethylsilyl)cyclohexa-2,5-dien-1-yl]-trimethylsilane
SMILES
C[Si](C)(C)C1C=CC(C(=C1)[Si](C)(C)C)[Si](C)(C)C
InChI
InChI=1S/C15H32Si3/c1-16(2,3)13-10-11-14(17(4,5)6)15(12-13)18(7,8)9/h10-14H,1-9H3
InChIKey
GQUJPSREMODSDN-UHFFFAOYSA-N
Synonyms
1,4-Cyclohexadiene, 1,3,6-tris(trimethylsilyl)-; [2,4-Bis(trimethylsilyl)-2,5-cyclohexadien-1-yl](trimethyl)silane #
CAS NA
PubChem CID 552976
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organometallic compounds
      • Class: Organometalloid compounds
        • Subclass: Organosilicon compounds
          • Direct Parent: Trialkylsilanes

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: 296.67 ALogp: 5.8
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.449

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.314 MDCK Permeability: 0.00043679
Pgp-inhibitor: 0.001 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.969 20% Bioavailability (F20%): 0.213
30% Bioavailability (F30%): 0.132

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 67.19%
Volume Distribution (VD): 3.207 Fu: 37.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.394 CYP1A2-substrate: 0.986
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.871
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.085
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.292
CYP3A4-inhibitor: 0.408 CYP3A4-substrate: 0.645

ADMET: Excretion

Clearance (CL): 2.003 Half-life (T1/2): 0.72

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.009
Drug-inuced Liver Injury (DILI): 0.087 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.038 Carcinogencity: 0.009
Eye Corrosion: 0.395 Eye Irritation: 0.924
Respiratory Toxicity: 0.937
*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.