IMPPAT Phytochemical information: 
[1,1'-Bianthracene]-9,9',10,10'-tetrone
[1,1'-Bianthracene]-9,9',10,10'-tetrone
Summary

SMILES: O=C1c2c(cccc2C(=O)c2c1cccc2)c1cccc2c1C(=O)c1ccccc1C2=O
InChI: InChI=1S/C28H14O4/c29-25-17-7-1-3-9-19(17)27(31)23-15(11-5-13-21(23)25)16-12-6-14-22-24(16)28(32)20-10-4-2-8-18(20)26(22)30/h1-14H
InChIKey: SZKSKYDUWNZBPR-UHFFFAOYSA-N
DeepSMILES: O=Ccccccc6C=O)cc%10cccc6)))))))))))cccccc6C=O)cccccc6C%10=O
Scaffold Graph/Node/Bond level: O=C1c2ccccc2C(=O)c2c1cccc2-c1cccc2c1C(=O)c1ccccc1C2=O
Scaffold Graph/Node level: OC1C2CCCCC2C(O)C2C1CCCC2C1CCCC2C(O)C3CCCCC3C(O)C21
Scaffold Graph level: CC1C2CCCCC2C(C)C2C1CCCC2C1CCCC2C(C)C3CCCCC3C(C)C21
Functional groups: cC(=O)c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Anthracenes
ClassyFire Subclass: Anthraquinones
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Polycyclic aromatic polyketides
NP Classifier Class: Anthraquinones and anthrones
Synonymous chemical names:
bianthraquinone
External chemical identifiers:
CID:CID_6737485; ZINC:ZINC000012275402; SureChEMBL:SCHEMBL5010110
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
[1,1'-Bianthracene]-9,9',10,10'-tetrone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 414.42
Log P RDKit 4.9
Topological polar surface area (Å2) RDKit 68.28
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 28
Number of heavy atoms RDKit 32
Number of heteroatoms RDKit 4
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 28
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 6
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 6
[1,1'-Bianthracene]-9,9',10,10'-tetrone
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 0.383622
[1,1'-Bianthracene]-9,9',10,10'-tetrone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Insoluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.97
Number of PAINS structural alerts SwissADME 1
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 No
P-glycoprotein substrate SwissADME No