NPs Basic Information

Name
Fusaritricine D
Molecular Formula C13H16N2O4
IUPAC Name*
4-[4-(3-methoxy-3-oxoprop-1-enyl)-2-methylpyrazol-3-yl]-2-methylbut-2-enoicacid
SMILES
COC(=O)C=Cc1cnn(C)c1CC=C(C)C(=O)O
InChI
InChI=1S/C13H16N2O4/c1-9(13(17)18)4-6-11-10(8-14-15(11)2)5-7-12(16)19-3/h4-5,7-8H,6H2,1-3H3,(H,17,18)/b7-5+,9-4+
InChIKey
TVKVOQDHLNKXKG-PGWPIGLESA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 264.28 ALogp: 1.2
HBD: 1 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 81.4 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.646

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.961 MDCK Permeability: 0.00002020
Pgp-inhibitor: 0.001 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.592 20% Bioavailability (F20%): 0.074
30% Bioavailability (F30%): 0.833

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.993 Plasma Protein Binding (PPB): 87.13%
Volume Distribution (VD): 0.489 Fu: 8.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.264
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.109
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.858
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.253
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.115

ADMET: Excretion

Clearance (CL): 9.032 Half-life (T1/2): 0.892

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.467
Drug-inuced Liver Injury (DILI): 0.086 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.346 Maximum Recommended Daily Dose: 0.76
Skin Sensitization: 0.122 Carcinogencity: 0.27
Eye Corrosion: 0.003 Eye Irritation: 0.045
Respiratory Toxicity: 0.361
*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.