IMPPAT Phytochemical information: 
1-Furfurylpyrrole
1-Furfurylpyrrole
Summary

SMILES: c1ccn(c1)Cc1ccco1
InChI: InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2
InChIKey: BTBFUBUCCJKJOZ-UHFFFAOYSA-N
DeepSMILES: cccnc5)Ccccco5
Scaffold Graph/Node/Bond level: c1coc(Cn2cccc2)c1
Scaffold Graph/Node level: C1COC(CN2CCCC2)C1
Scaffold Graph level: C1CCC(CC2CCCC2)C1
Functional groups: coc; cn(C)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrroles
ClassyFire Subclass: Substituted pyrroles
Synonymous chemical names:
1h-pyrrole,1-(2-furanylmethyl)-, 1-furfuryl-pyrrole
External chemical identifiers:
CID:CID_15037; ChEMBL:CHEMBL3187231; ChEBI:CHEBI:168927; ZINC:ZINC000000409206; FDASRS:15HF30X204; SureChEMBL:SCHEMBL1532637; MolPort-001-780-318
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
1-Furfurylpyrrole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 147.18
Log P RDKit 2.13
Topological polar surface area (Å2) RDKit 18.07
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
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 8
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.11
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 2
Number of aromatic rings RDKit 2
Total number of rings RDKit 2
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 2
1-Furfurylpyrrole
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 1
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 0.635946
1-Furfurylpyrrole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.23
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No