IMPPAT Phytochemical information: 
Phthalic acid, isobutyl 1-methoxydec-4-yl ester
Phthalic acid, isobutyl 1-methoxydec-4-yl ester
Summary

SMILES: COCCCC(OC(=O)c1ccccc1C(=O)OCC(C)C)CCCCCC
InChI: InChI=1S/C23H36O5/c1-5-6-7-8-12-19(13-11-16-26-4)28-23(25)21-15-10-9-14-20(21)22(24)27-17-18(2)3/h9-10,14-15,18-19H,5-8,11-13,16-17H2,1-4H3
InChIKey: XHALBWUTQOFDTC-UHFFFAOYSA-N
DeepSMILES: COCCCCOC=O)cccccc6C=O)OCCC)C)))))))))))))CCCCCC
Scaffold Graph/Node/Bond level: c1ccccc1
Scaffold Graph/Node level: C1CCCCC1
Scaffold Graph level: C1CCCCC1
Functional groups: COC; 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
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Shikimic acids and derivatives|Simple phenolic acids
Synonymous chemical names:
Phthalic acid, isobutyl 1-methoxydec-4-yl ester
External chemical identifiers:
CID:CID_6424076
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Phthalic acid, isobutyl 1-methoxydec-4-yl ester
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 392.54
Log P RDKit 5.42
Topological polar surface area (Å2) RDKit 61.83
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 23
Number of heavy atoms RDKit 28
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.04
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.65
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 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
Phthalic acid, isobutyl 1-methoxydec-4-yl ester
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
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 0.312323
Phthalic acid, isobutyl 1-methoxydec-4-yl 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 -4.10
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No