IMPPAT Phytochemical information: 
3,4,5-Tribenzoyloxypentyl benzoate
3,4,5-Tribenzoyloxypentyl benzoate
Summary

SMILES: O=C(c1ccccc1)OC(C(OC(=O)c1ccccc1)COC(=O)c1ccccc1)CCOC(=O)c1ccccc1
InChI: InChI=1S/C33H28O8/c34-30(24-13-5-1-6-14-24)38-22-21-28(40-32(36)26-17-9-3-10-18-26)29(41-33(37)27-19-11-4-12-20-27)23-39-31(35)25-15-7-2-8-16-25/h1-20,28-29H,21-23H2
InChIKey: QKKOZFXAIQHNNV-UHFFFAOYSA-N
DeepSMILES: O=Ccccccc6))))))OCCOC=O)cccccc6))))))))COC=O)cccccc6))))))))))CCOC=O)cccccc6
Scaffold Graph/Node/Bond level: O=C(OCCC(OC(=O)c1ccccc1)C(COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(OCCC(OC(O)C1CCCCC1)C(COC(O)C1CCCCC1)OC(O)C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CCCC(CC(C)C1CCCCC1)C(CCC(C)C1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1
Functional groups: cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Tetracarboxylic acids and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Simple phenolic acids
Synonymous chemical names:
2-deoxyribitol
External chemical identifiers:
CID:CID_250877
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
3,4,5-Tribenzoyloxypentyl benzoate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 552.58
Log P RDKit 5.54
Topological polar surface area (Å2) RDKit 105.2
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 33
Number of heavy atoms RDKit 41
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.06
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 28
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 0.15
Number of rotatable bonds RDKit 16
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 4
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 4
Total number of rings RDKit 4
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 4
3,4,5-Tribenzoyloxypentyl benzoate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.166635
3,4,5-Tribenzoyloxypentyl benzoate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -4.76
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes