Natural Product: ENC003607

NPs Basic Information

Download MOL File
Name
Ficifuranone A
Molecular Formula C9H12O4
IUPAC Name*
4-(4-methyl-5-oxo-2H-furan-3-yl)butanoic acid
SMILES
CC1=C(COC1=O)CCCC(=O)O
InChI
InChI=1S/C9H12O4/c1-6-7(5-13-9(6)12)3-2-4-8(10)11/h2-5H2,1H3,(H,10,11)
InChIKey
QFWGZKOYLFAYDY-UHFFFAOYSA-N
Synonyms
Ficifuranone A
CAS NA
PubChem CID 139584106
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Heterocyclic fatty acids

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: 184.19 ALogp: 0.3
HBD: 1 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.673

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.503 MDCK Permeability: 0.00000942
Pgp-inhibitor: 0.001 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.056 Plasma Protein Binding (PPB): 94.23%
Volume Distribution (VD): 0.329 Fu: 6.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.087
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.048
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.781
CYP2D6-inhibitor: 0.054 CYP2D6-substrate: 0.258
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.04

ADMET: Excretion

Clearance (CL): 9.759 Half-life (T1/2): 0.93

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.256
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.261 Maximum Recommended Daily Dose: 0.031
Skin Sensitization: 0.333 Carcinogencity: 0.858
Eye Corrosion: 0.854 Eye Irritation: 0.661
Respiratory Toxicity: 0.044
*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.