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

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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:

*Note: the compound similarity was calculated by RDKIT.