IMPPAT Phytochemical information: 
Furan-2,5-dicarbaldehyde

Furan-2,5-dicarbaldehyde
Summary

SMILES: O=Cc1ccc(o1)C=O
InChI: InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H
InChIKey: PXJJKVNIMAZHCB-UHFFFAOYSA-N
DeepSMILES: O=Ccccco5)C=O
Scaffold Graph/Node/Bond level: c1ccoc1
Scaffold Graph/Node level: C1CCOC1
Scaffold Graph level: C1CCCC1
Functional groups: cC=O; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
Synonymous chemical names:
2,5-furandicarboxaldehyde
External chemical identifiers:
CID:CID_69980; ChEBI:CHEBI:83385; ZINC:ZINC000001613506; FDASRS:L4HT8N2Z72; SureChEMBL:SCHEMBL51391; MolPort-003-846-712
Chemical structure download


Furan-2,5-dicarbaldehyde
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 124.1
Log P RDKit 0.9
Topological polar surface area (Å2) RDKit 47.28
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Furan-2,5-dicarbaldehyde
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.550139


Furan-2,5-dicarbaldehyde
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.65
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No