IMPPAT Phytochemical information: 
2,4,6,3',5'-Pentahydroxybenzophenone
2,4,6,3',5'-Pentahydroxybenzophenone
Summary

SMILES: Oc1cc(O)c(c(c1)O)C(=O)c1cc(O)cc(c1)O
InChI: InChI=1S/C13H10O6/c14-7-1-6(2-8(15)3-7)13(19)12-10(17)4-9(16)5-11(12)18/h1-5,14-18H
InChIKey: UQRUMZDBXRBEPM-UHFFFAOYSA-N
DeepSMILES: OcccO)ccc6)O))C=O)cccO)ccc6)O
Scaffold Graph/Node/Bond level: O=C(c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(C1CCCCC1)C1CCCCC1
Functional groups: cO; cC(c)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzophenones
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Acyl phloroglucinols
Synonymous chemical names:
2,4,6,3',5'-pentahydroxybenzophenone
External chemical identifiers:
CID:CID_19910294; ChEMBL:CHEMBL1256380; ZINC:ZINC000014639708; SureChEMBL:SCHEMBL9639010
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,4,6,3',5'-Pentahydroxybenzophenone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 262.22
Log P RDKit 1.45
Topological polar surface area (Å2) RDKit 118.22
Number of hydrogen bond acceptors RDKit 6
Number of hydrogen bond donors RDKit 5
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 6
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 13
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 0
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
2,4,6,3',5'-Pentahydroxybenzophenone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.52
2,4,6,3',5'-Pentahydroxybenzophenone
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.45
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No