IMPPAT Phytochemical information: 
Phthalic acid, 2-cyclohexylethyl butyl ester

Phthalic acid, 2-cyclohexylethyl butyl ester
Summary

SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCC1CCCCC1
InChI: InChI=1S/C20H28O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h7-8,11-12,16H,2-6,9-10,13-15H2,1H3
InChIKey: LZLFVKWDLPLUQW-UHFFFAOYSA-N
DeepSMILES: CCCCOC=O)cccccc6C=O)OCCCCCCCC6
Scaffold Graph/Node/Bond level: O=C(OCCC1CCCCC1)c1ccccc1
Scaffold Graph/Node level: OC(OCCC1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CCCC1CCCCC1)C1CCCCC1
Functional groups: cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzoic acids and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
phthalic acid, 2-cyclohexylethyl butyl ester
External chemical identifiers:
CID:6423436
Chemical structure download


Phthalic acid, 2-cyclohexylethyl butyl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 332.44
Log P RDKit 4.77
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 20
Number of heavy atoms RDKit 24
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 8
Number of sp3 hybridized carbon atoms RDKit 12
Shape complexity RDKit 0.6
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 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 2
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 2


Phthalic acid, 2-cyclohexylethyl butyl 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 Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.5081


Phthalic acid, 2-cyclohexylethyl butyl ester
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.82
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No