Natural Product: ENC002390

NPs Basic Information

Download MOL File
Name
2-(Trifluoromethyl)piperazine
Molecular Formula C5H9F3N2
IUPAC Name*
2-(trifluoromethyl)piperazine
SMILES
C1CNC(CN1)C(F)(F)F
InChI
InChI=1S/C5H9F3N2/c6-5(7,8)4-3-9-1-2-10-4/h4,9-10H,1-3H2
InChIKey
YNEJOOCZWXGXDU-UHFFFAOYSA-N
Synonyms
2-(Trifluoromethyl)piperazine; 131922-05-9; 2-trifluoromethyl-piperazine; (+/-)-2-(trifluoromethyl)piperazine; PIPERAZINE, 2-(TRIFLUOROMETHYL)-; Piperazine, 2-(trifluoromethyl)- (9CI); MFCD07373382; ()-2-(Trifluoromethyl)piperazine; 2trifluoromethylpiperazine; m-trifluoromethylpiperazine; 2-trifluoromethylpiperazine; SCHEMBL18029; DTXSID10594369; AMY18731; 2-(Trifluoromethyl)piperazine, 95%; AKOS005255698; AB36961; AB36963; AB36966; CS-W014339; FS-2154; EN300-73254; S11290; A849545
CAS 131922-05-9
PubChem CID 18519725
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazinanes
        • Subclass: Piperazines
          • Direct Parent: Piperazines

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: 154.13 ALogp: 0.3
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 24.1 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.04 MDCK Permeability: 0.00000466
Pgp-inhibitor: 0.001 Pgp-substrate: 0.509
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.435 Plasma Protein Binding (PPB): 19.44%
Volume Distribution (VD): 0.856 Fu: 85.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.084 CYP1A2-substrate: 0.09
CYP2C19-inhibitor: 0.044 CYP2C19-substrate: 0.892
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.089
CYP2D6-inhibitor: 0.057 CYP2D6-substrate: 0.745
CYP3A4-inhibitor: 0.033 CYP3A4-substrate: 0.576

ADMET: Excretion

Clearance (CL): 7.739 Half-life (T1/2): 0.249

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.946
Drug-inuced Liver Injury (DILI): 0.03 AMES Toxicity: 0.082
Rat Oral Acute Toxicity: 0.233 Maximum Recommended Daily Dose: 0.897
Skin Sensitization: 0.408 Carcinogencity: 0.241
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.912
*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
ENC000853 0.167 D01XLM 0.250
ENC000100 0.159 D0D8VE 0.200
ENC004464 0.129 D0DZ3X 0.167
ENC000450 0.119 D0GQ7K 0.167
ENC000183 0.100 D01JMC 0.164
ENC000511 0.098 D0DP6L 0.159
ENC001281 0.096 D0H4GN 0.159
ENC000882 0.094 D03DAP 0.156
ENC000991 0.094 D0G5BK 0.156
ENC001229 0.094 D07HVY 0.151
*Note: the compound similarity was calculated by RDKIT.