Natural Product: ENC000733

NPs Basic Information

Download MOL File
Name
Silanamine, 1,1,1-trimethyl-N-phenyl-
Molecular Formula C9H15NSi
IUPAC Name*
N-trimethylsilylaniline
SMILES
C[Si](C)(C)NC1=CC=CC=C1
InChI
InChI=1S/C9H15NSi/c1-11(2,3)10-9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKey
IPJPAQIHUIKFLV-UHFFFAOYSA-N
Synonyms
N-Trimethylsilylaniline; 3768-55-6; Silanamine, 1,1,1-trimethyl-N-phenyl-; Anilinotrimethylsilane; 1,1,1-Trimethyl-N-phenylsilanamine; Aniline, TMS derivative; N-(trimethylsilyl)aniline; Trimethyl-N-phenylsilylamine; EINECS 223-197-7; N-Phenyltrimethylsilylamine; Phenyl(trimethylsilyl)amine; SCHEMBL49520; ANILINOTRIMETHYLSILANE?; DTXSID3063174; 1,1,1-Trimethyl-N-phenylsilamine; N-Phenyl-N-(trimethylsilyl)amine #; MFCD00053663; AKOS006346459; ZINC195764423; Silylamine, 1,1,1-trimethyl-N-phenyl-; FT-0693057; S19030
CAS 3768-55-6
PubChem CID 77381
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 165.31 ALogp: 2.9
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 12.0 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.658

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.305 MDCK Permeability: 0.00001710
Pgp-inhibitor: 0 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.819 Plasma Protein Binding (PPB): 98.29%
Volume Distribution (VD): 2.81 Fu: 1.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.97 CYP1A2-substrate: 0.954
CYP2C19-inhibitor: 0.129 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.117 CYP2C9-substrate: 0.312
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.41
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.376

ADMET: Excretion

Clearance (CL): 3.983 Half-life (T1/2): 0.791

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.219
Drug-inuced Liver Injury (DILI): 0.052 AMES Toxicity: 0.043
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.831 Carcinogencity: 0.221
Eye Corrosion: 0.951 Eye Irritation: 0.991
Respiratory Toxicity: 0.694
*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
ENC001151 0.429 D0G1OZ 0.400
ENC000064 0.429 D0P6UB 0.386
ENC000191 0.410 D0LG8E 0.370
ENC000207 0.395 D00HHS 0.370
ENC000203 0.395 D0U0RZ 0.364
ENC000052 0.389 D05OIS 0.359
ENC000192 0.375 D05BMG 0.349
ENC000217 0.366 D0T3LF 0.349
ENC003071 0.360 D0X9RY 0.341
ENC000205 0.359 D0P9AC 0.341
*Note: the compound similarity was calculated by RDKIT.