IMPPAT Phytochemical information: 
Dicarbonic acid bis(4-tert-butylcyclohexylperoxy) ester
Dicarbonic acid bis(4-tert-butylcyclohexylperoxy) ester
Summary

SMILES: O=C(OC(=O)OOOC1CCC(CC1)C(C)(C)C)OOOC1CCC(CC1)C(C)(C)C
InChI: InChI=1S/C22H38O9/c1-21(2,3)15-7-11-17(12-8-15)26-30-28-19(23)25-20(24)29-31-27-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKey: XYLWRVUSFZZXFU-UHFFFAOYSA-N
DeepSMILES: O=COC=O)OOOCCCCCC6))CC)C)C)))))))))))OOOCCCCCC6))CC)C)C
Scaffold Graph/Node/Bond level: O=C(OOOC1CCCCC1)OC(=O)OOOC1CCCCC1
Scaffold Graph/Node level: OC(OOOC1CCCCC1)OC(O)OOOC1CCCCC1
Scaffold Graph level: CC(CCCC1CCCCC1)CC(C)CCCC1CCCCC1
Functional groups: COOOC(=O)OC(=O)OOOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Organic carbonic acids and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Monocyclic monoterpenoids
Synonymous chemical names:
12-dicarbonic-acid
External chemical identifiers:
CID:CID_87461660; SureChEMBL:SCHEMBL2980340
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Dicarbonic acid bis(4-tert-butylcyclohexylperoxy) ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 446.54
Log P RDKit 6.21
Topological polar surface area (Å2) RDKit 98.75
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 22
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 9
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 2
Number of sp3 hybridized carbon atoms RDKit 20
Shape complexity RDKit 0.91
Number of rotatable bonds RDKit 12
Number of aliphatic carbocycles RDKit 2
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 2
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 2
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2
Dicarbonic acid bis(4-tert-butylcyclohexylperoxy) ester
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.2
Dicarbonic acid bis(4-tert-butylcyclohexylperoxy) ester
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -3.78
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 3
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No