IMPPAT Phytochemical information: 
Phloroglucinol

Phloroglucinol
Summary

SMILES: Oc1cc(O)cc(c1)O
InChI: InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
InChIKey: QCDYQQDYXPDABM-UHFFFAOYSA-N
DeepSMILES: OcccO)ccc6)O
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Phenols
ClassyFire Subclass: Benzenetriols and derivatives
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Oligomeric phloroglucinols (phlorotannins)
Synonymous chemical names:
Phloroglucinol, phloroglucin, phloroglucinol
External chemical identifiers:
CID:CID_359; ChEMBL:CHEMBL473159; ChEBI:CHEBI:16204; ZINC:ZINC000000391883; FDASRS:DHD7FFG6YS; SureChEMBL:SCHEMBL26311; MolPort-000-871-966
Chemical structure download


Phloroglucinol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 126.11
Log P RDKit 0.8
Topological polar surface area (Å2) RDKit 60.69
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 3
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 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
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


Phloroglucinol
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 0.481545


Phloroglucinol
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 -6.96
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No


Phloroglucinol
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000020945SNAI2800
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.