IMPPAT Phytochemical information: 
2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium
2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium
Summary

SMILES: CCCCCCCCCCCC1=C(O)C(=CC(=O)C1=O)[O-].[K+]
InChI: InChI=1S/C17H26O4.K/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21;/h12,18,20H,2-11H2,1H3;/q;+1/p-1
InChIKey: JTDBRMZIXLDYMK-UHFFFAOYSA-M
DeepSMILES: CCCCCCCCCCCC=CO)C=CC=O)C6=O))))[O-].[K+]
Scaffold Graph/Node/Bond level: O=C1C=CC=CC1=O
Scaffold Graph/Node level: OC1CCCCC1O
Scaffold Graph level: CC1CCCCC1C
Functional groups: CC1=C(O)C([O-])=CC(=O)C1=O; [K+]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
Synonymous chemical names:
potassium embelate
External chemical identifiers:
CID:CID_23677950
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 332.48
Log P RDKit 0.12
Topological polar surface area (Å2) RDKit 77.43
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 17
Number of heavy atoms RDKit 22
Number of heteroatoms RDKit 5
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 11
Shape complexity RDKit 0.65
Number of rotatable bonds RDKit 10
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
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
2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium
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 Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.266739
2,5-Dihydroxy-3-undecyl-1,4-benzoquinone potassium
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.94
Number of PAINS structural alerts SwissADME 2
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes