Phytochemical Database for Neurological Disease

Phytochemical Name : Phthalic acid, isobutyl octyl ester

Pubchem CID : 6423815

Molecular formula: C20H30O4

Molecular weight : 334.400

Canonical SMILES : CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C

Synonymes : Phthalic acid, isobutyl octyl ester|QSPL 037|SCHEMBL6407369|phthalic acid isobutyl octyl ester|Pthalic acid, isobutyl octyl ester

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H30O4

Molecular weight (g/mol) : 334.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.600

Num. rotatable bonds : 13

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 97.070

Plasma TPSA : 52.600

Lipophilicity

Log P_o/w (iLOGP) : 4.040

Log P_o/w (XLOGP3) : 6.010

Log P_o/w (WLOGP) : 5.020

Log P_o/w (MLOGP) : 4.370

Log P_o/w (SILICOS-IT) : 5.460

Consensus Log P_o/w : 4.980

Water Solubility

Log S (ESOL) : -5.030

Solubility : 3.14E-03 mg/ml; 9.40E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.890

Solubility : 4.29E-05 mg/ml; 1.28E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.200

Solubility : 2.13E-04 mg/ml; 6.38E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.879

BBB permeant : -0.112

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.629

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Benzoic acid esters