Phytochemical Database for Neurological Disease

Phytochemical Name : Phthalic acid, isobutyl undecyl ester

Pubchem CID : 6423494

Molecular formula: C23H36O4

Molecular weight : 376.500

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

Synonymes : Phthalic acid, isobutyl undecyl ester|isobutyl undecyl phthalate|SCHEMBL6405322

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C23H36O4

Molecular weight (g/mol) : 376.500

Num. heavy atoms : 27

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.650

Num. rotatable bonds : 16

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 111.490

Plasma TPSA : 52.600

Lipophilicity

Log P_o/w (iLOGP) : 5.200

Log P_o/w (XLOGP3) : 6.420

Log P_o/w (WLOGP) : 6.190

Log P_o/w (MLOGP) : 5.030

Log P_o/w (SILICOS-IT) : 6.720

Consensus Log P_o/w : 5.910

Water Solubility

Log S (ESOL) : -5.330

Solubility : 1.77E-03 mg/ml; 4.70E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.320

Solubility : 1.81E-05 mg/ml; 4.81E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.380

Solubility : 1.57E-05 mg/ml; 4.18E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.848

BBB permeant : -0.237

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) : -2.650

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