Phytochemical Database for Neurological Disease

Phytochemical Name : Phthalic acid, butyl isohexyl ester

Pubchem CID : 6423865

Molecular formula: C18H26O4

Molecular weight : 306.400

Canonical SMILES : CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C

Synonymes : Phthalic acid, butyl isohexyl ester|butyl isohexyl phthalate|SCHEMBL1681510

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H26O4

Molecular weight (g/mol) : 306.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.560

Num. rotatable bonds : 11

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 87.460

Plasma TPSA : 52.600

Lipophilicity

Log P_o/w (iLOGP) : 3.940

Log P_o/w (XLOGP3) : 5.290

Log P_o/w (WLOGP) : 4.240

Log P_o/w (MLOGP) : 3.910

Log P_o/w (SILICOS-IT) : 4.620

Consensus Log P_o/w : 4.400

Water Solubility

Log S (ESOL) : -4.550

Solubility : 8.67E-03 mg/ml; 2.83E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.150

Solubility : 2.19E-04 mg/ml; 7.16E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.400

Solubility : 1.22E-03 mg/ml; 3.97E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.158

BBB permeant : -0.060

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.636

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