Natural Product: ENC002433

NPs Basic Information

Download MOL File
Name
Furan-2,4-dicarboxylic acid
Molecular Formula C6H4O5
IUPAC Name*
furan-2,4-dicarboxylic acid
SMILES
C1=C(OC=C1C(=O)O)C(=O)O
InChI
InChI=1S/C6H4O5/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)(H,9,10)
InChIKey
JOTDFEIYNHTJHZ-UHFFFAOYSA-N
Synonyms
2,4-furandicarboxylic acid; furan-2,4-dicarboxylic acid; 4282-28-4; furan-2,4-dicarboxylicacid; SCHEMBL69933; DTXSID30624273; MFCD00159521; ZINC15219937; AKOS015856033; AM806362; AS-39436; DB-070349; CS-0309016; FT-0718824; EN300-151686; AQ-358/42007312
CAS 4282-28-4
PubChem CID 22280328
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Furans
        • Subclass: Furoic acid and derivativ
          • Direct Parent: Furoic 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: 156.09 ALogp: 0.4
HBD: 2 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 87.7 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.668

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.713 MDCK Permeability: 0.00003330
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.272 20% Bioavailability (F20%): 0.464
30% Bioavailability (F30%): 0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.145 Plasma Protein Binding (PPB): 67.24%
Volume Distribution (VD): 0.294 Fu: 46.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.05
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.031
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.056
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.058
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.012

ADMET: Excretion

Clearance (CL): 1.652 Half-life (T1/2): 0.958

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.373
Drug-inuced Liver Injury (DILI): 0.779 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.221 Maximum Recommended Daily Dose: 0.004
Skin Sensitization: 0.106 Carcinogencity: 0.032
Eye Corrosion: 0.067 Eye Irritation: 0.992
Respiratory Toxicity: 0.317
*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.