Natural Product: ENC001259

NPs Basic Information

Download MOL File
Name
N-hydroxy-N'-[2-(trifluoromethyl)phenyl]pyridine-3-carboximidamide
Molecular Formula C13H10F3N3O
IUPAC Name*
N-hydroxy-N'-[2-(trifluoromethyl)phenyl]pyridine-3-carboximidamide
SMILES
C1=CC=C(C(=C1)C(F)(F)F)N=C(C2=CN=CC=C2)NO
InChI
InChI=1S/C13H10F3N3O/c14-13(15,16)10-5-1-2-6-11(10)18-12(19-20)9-4-3-7-17-8-9/h1-8,20H,(H,18,19)
InChIKey
QBQQPVCKEDSAHQ-UHFFFAOYSA-N
Synonyms
Maybridge3_005175; DTXSID601017171; HMS1445L05; ZINC4335895; N-hydroxy-N'-[2-(trifluoromethyl)phenyl]pyridine-3-carboximidamide; IDI1_016562; N-(2-Trifluoromethylphenyl)pyridine-3-carboxamide oxime; Pyridine-3-carboxamide, oxime, N-(2-trifluoromethylphenyl)-; N'-Hydroxy-N-[2-(trifluoromethyl)phenyl]-3-pyridinecarboximidamide #; 288246-53-7
CAS 288246-53-7
PubChem CID 550559
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Trifluoromethylbenzenes
          • Direct Parent: Trifluoromethylbenzenes

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: 281.23 ALogp: 2.4
HBD: 2 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.498

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.382 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0.003 Pgp-substrate: 0.011
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.427 Plasma Protein Binding (PPB): 83.96%
Volume Distribution (VD): 3.424 Fu: 17.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.786 CYP1A2-substrate: 0.44
CYP2C19-inhibitor: 0.8 CYP2C19-substrate: 0.119
CYP2C9-inhibitor: 0.353 CYP2C9-substrate: 0.883
CYP2D6-inhibitor: 0.34 CYP2D6-substrate: 0.528
CYP3A4-inhibitor: 0.718 CYP3A4-substrate: 0.233

ADMET: Excretion

Clearance (CL): 0.908 Half-life (T1/2): 0.492

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.464
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.778 Maximum Recommended Daily Dose: 0.805
Skin Sensitization: 0.329 Carcinogencity: 0.123
Eye Corrosion: 0.005 Eye Irritation: 0.468
Respiratory Toxicity: 0.97
*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
ENC000663 0.301 D0E3BH 0.402
ENC000048 0.286 D0B2WJ 0.370
ENC001375 0.276 D00HGB 0.354
ENC000093 0.276 D0Q9JT 0.333
ENC000295 0.275 D0TR5X 0.311
ENC000326 0.268 D06NVJ 0.306
ENC000013 0.266 D09YVX 0.303
ENC000047 0.265 D0Z9VB 0.281
ENC000321 0.265 D03YGR 0.275
ENC001449 0.261 D08ROP 0.271
*Note: the compound similarity was calculated by RDKIT.