Natural Product: ENC001401

NPs Basic Information

Download MOL File
Name
Benzeneethanamine, N-[(pentafluorophenyl)methylene]-beta,4-bis[(trimethylsilyl)oxy]-
Molecular Formula C21H26F5NO2Si2
IUPAC Name*
1-(2,3,4,5,6-pentafluorophenyl)-N-[2-trimethylsilyloxy-2-(4-trimethylsilyloxyphenyl)ethyl]methanimine
SMILES
C[Si](C)(C)OC1=CC=C(C=C1)C(CN=CC2=C(C(=C(C(=C2F)F)F)F)F)O[Si](C)(C)C
InChI
InChI=1S/C21H26F5NO2Si2/c1-30(2,3)28-14-9-7-13(8-10-14)16(29-31(4,5)6)12-27-11-15-17(22)19(24)21(26)20(25)18(15)23/h7-11,16H,12H2,1-6H3
InChIKey
LKJPSAODMMZLQD-UHFFFAOYSA-N
Synonyms
Benzeneethanamine, N-[(pentafluorophenyl)methylene]-.beta.,4-bis[(trimethylsilyl)oxy]-; 55429-85-1; N-[(E)-(2,3,4,5,6-Pentafluorophenyl)methylidene]-2-[(trimethylsilyl)oxy]-2-(4-[(trimethylsilyl)oxy]phenyl)ethanamine #; N-[(Pentafluorophenyl)methylene]-beta,4-bis[(trimethylsilyl)oxy]benzeneethanamine; Benzeneethanamine, N-[(2,3,4,5,6-pentafluorophenyl)methylene]-?,4-bis[(trimethylsilyl)oxy]-
CAS NA
PubChem CID 622438
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenoxy compounds
          • Direct Parent: Phenoxy compounds

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

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

NPs Physi-Chem Properties

Molecular Weight: 475.6 ALogp: 6.6
HBD: 0 HBA: 8
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 30.8 Aromatic Rings: 2
Heavy Atoms: 31 QED Weighted: 0.142

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.681 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0.557 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.021
30% Bioavailability (F30%): 0.247

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 101.72%
Volume Distribution (VD): 3.733 Fu: 1.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.17 CYP1A2-substrate: 0.985
CYP2C19-inhibitor: 0.82 CYP2C19-substrate: 0.854
CYP2C9-inhibitor: 0.942 CYP2C9-substrate: 0.98
CYP2D6-inhibitor: 0.219 CYP2D6-substrate: 0.89
CYP3A4-inhibitor: 0.138 CYP3A4-substrate: 0.359

ADMET: Excretion

Clearance (CL): 2.377 Half-life (T1/2): 0.03

ADMET: Toxicity

hERG Blockers: 0.065 Human Hepatotoxicity (H-HT): 0.054
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.062
Rat Oral Acute Toxicity: 0.044 Maximum Recommended Daily Dose: 0.912
Skin Sensitization: 0.604 Carcinogencity: 0.532
Eye Corrosion: 0.867 Eye Irritation: 0.979
Respiratory Toxicity: 0.899
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001182 0.324 D0TR5X 0.200
ENC001175 0.297 D0P1UX 0.190
ENC001123 0.282 D0Q1IT 0.188
ENC001373 0.276 D03KIA 0.188
ENC001122 0.259 D04KJO 0.188
ENC001149 0.248 D0D1DI 0.188
ENC001399 0.237 D0A8FB 0.185
ENC001385 0.230 D0DJ1B 0.183
ENC001807 0.229 D0T6XX 0.183
ENC005262 0.208 D0C6DT 0.183
*Note: the compound similarity was calculated by RDKIT.