Natural Product: ENC000894

NPs Basic Information

Download MOL File
Name
2,4,6-Triphenylpyridine
Molecular Formula C23H17N
IUPAC Name*
2,4,6-triphenylpyridine
SMILES
C1=CC=C(C=C1)C2=CC(=NC(=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H17N/c1-4-10-18(11-5-1)21-16-22(19-12-6-2-7-13-19)24-23(17-21)20-14-8-3-9-15-20/h1-17H
InChIKey
FRZHWQQBYDFNTH-UHFFFAOYSA-N
Synonyms
2,4,6-Triphenylpyridine; 580-35-8; Pyridine, 2,4,6-triphenyl-; 2,4,6-Triphenyl-pyridin; 2,4,6-Triphenyl-pyridine; 2,6-Triphenylpyridine; NSC2245; Pyridine,4,6-triphenyl-; 2,4,6,-triphenylpyridine; CHEMBL27882; SCHEMBL960513; YSCH0044; DTXSID30206730; BCP15453; NSC 2245; NSC-2245; ZINC1541473; MFCD00014630; STK391423; AKOS001031352; CS-W012081; NCGC00331413-01; UPCMLD0ENAT0505-1329:001; DB-019855; FT-0609919; T3394; T72658; AB01099975-04; 2.4.6-TRICHLORO-1.3.5-TRIPHENYLBORAZINE; A831709
CAS 580-35-8
PubChem CID 136370
ChEMBL ID CHEMBL27882
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyridines and derivatives
        • Subclass: Phenylpyridines
          • Direct Parent: Phenylpyridines

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: 307.4 ALogp: 5.8
HBD: 0 HBA: 1
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 12.9 Aromatic Rings: 4
Heavy Atoms: 24 QED Weighted: 0.444

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.747 MDCK Permeability: 0.00001470
Pgp-inhibitor: 0.896 Pgp-substrate: 0.97
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.276

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.247 Plasma Protein Binding (PPB): 101.23%
Volume Distribution (VD): 0.78 Fu: 0.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.133
CYP2C19-inhibitor: 0.607 CYP2C19-substrate: 0.047
CYP2C9-inhibitor: 0.291 CYP2C9-substrate: 0.594
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.17

ADMET: Excretion

Clearance (CL): 5.948 Half-life (T1/2): 0.066

ADMET: Toxicity

hERG Blockers: 0.203 Human Hepatotoxicity (H-HT): 0.051
Drug-inuced Liver Injury (DILI): 0.531 AMES Toxicity: 0.552
Rat Oral Acute Toxicity: 0.403 Maximum Recommended Daily Dose: 0.269
Skin Sensitization: 0.651 Carcinogencity: 0.706
Eye Corrosion: 0.01 Eye Irritation: 0.959
Respiratory Toxicity: 0.034
*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
ENC001050 0.420 D0AA2D 0.455
ENC001402 0.396 D09GOS 0.431
ENC000321 0.378 D0M9DC 0.402
ENC000732 0.368 D0U3ED 0.398
ENC001018 0.364 D03DEI 0.393
ENC003032 0.354 D0Q3YO 0.368
ENC004519 0.340 D0VU2X 0.356
ENC004518 0.340 D01VMO 0.345
ENC004517 0.340 D00SLY 0.336
ENC001752 0.339 D09ZOQ 0.333
*Note: the compound similarity was calculated by RDKIT.