IMPPAT Phytochemical information: 
Oxalic acid, 3,5-difluorophenyl undecyl ester

Oxalic acid, 3,5-difluorophenyl undecyl ester
Summary

SMILES: CCCCCCCCCCCOC(=O)C(=O)Oc1cc(F)cc(c1)F
InChI: InChI=1S/C19H26F2O4/c1-2-3-4-5-6-7-8-9-10-11-24-18(22)19(23)25-17-13-15(20)12-16(21)14-17/h12-14H,2-11H2,1H3
InChIKey: OTFUYBMXDPEDAX-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCOC=O)C=O)OcccF)ccc6)F
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: cOC(=O)C(=O)OC; cF
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Phenoxyacetic acid derivatives
Synonymous chemical names:
3,5-difluorophenyl undecyl ester oxalic acid
External chemical identifiers:
CID:CID_6420727
Chemical structure download


Oxalic acid, 3,5-difluorophenyl undecyl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 356.41
Log P RDKit 4.94
Topological polar surface area (Å2) RDKit 52.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 25
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 8
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.58
Number of rotatable bonds RDKit 14
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
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


Oxalic acid, 3,5-difluorophenyl undecyl ester
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 Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.243739


Oxalic acid, 3,5-difluorophenyl undecyl ester
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.36
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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