IMPPAT Phytochemical information: 
2,3-diphenyl-1H-pyrrole

2,3-diphenyl-1H-pyrrole
Summary

SMILES: c1ccc(cc1)c1[nH]ccc1c1ccccc1
InChI: InChI=1S/C16H13N/c1-3-7-13(8-4-1)15-11-12-17-16(15)14-9-5-2-6-10-14/h1-12,17H
InChIKey: VNMNSTIGSQBDPI-UHFFFAOYSA-N
DeepSMILES: cccccc6))c[nH]ccc5cccccc6
Scaffold Graph/Node/Bond level: c1ccc(-c2cc[nH]c2-c2ccccc2)cc1
Scaffold Graph/Node level: C1CCC(C2CCNC2C2CCCCC2)CC1
Scaffold Graph level: C1CCC(C2CCCC2C2CCCCC2)CC1
Functional groups: c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Pyrroles
ClassyFire Subclass: Substituted pyrroles
Synonymous chemical names:
2,3-diphenylpyrrole
External chemical identifiers:
CID:CID_10104838; SureChEMBL:SCHEMBL3424232
Chemical structure download


2,3-diphenyl-1H-pyrrole
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 219.29
Log P RDKit 4.35
Topological polar surface area (Å2) RDKit 15.79
Number of hydrogen bond acceptors RDKit 0
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 1
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 16
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 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3


2,3-diphenyl-1H-pyrrole
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.659205


2,3-diphenyl-1H-pyrrole
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.80
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes