Phytochemical Database for Neurological Disease

Phytochemical Name : (6-hydroxy-6-methyl-2,5-dioxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-3-yl)methyl benzoate

Pubchem CID : 14734232

Molecular formula: C17H18O6

Molecular weight : 318.320

Canonical SMILES : CC1(CC2C(CC1=O)C(C(=O)O2)COC(=O)C3=CC=CC=C3)O

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H18O6

Molecular weight (g/mol) : 318.320

Num. heavy atoms : 23

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.470

Num. rotatable bonds : 4

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 79.440

Plasma TPSA : 89.900

Lipophilicity

Log P_o/w (iLOGP) : 2.140

Log P_o/w (XLOGP3) : 1.180

Log P_o/w (WLOGP) : 1.120

Log P_o/w (MLOGP) : 1.290

Log P_o/w (SILICOS-IT) : 2.040

Consensus Log P_o/w : 1.550

Water Solubility

Log S (ESOL) : -2.490

Solubility : 1.04E+00 mg/ml; 3.27E-03 mol/l

Class : Soluble

Log S (Ali) : -2.660

Solubility : 6.91E-01 mg/ml; 2.17E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.320

Solubility : 1.53E-01 mg/ml; 4.82E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 77.532

BBB permeant : -0.418

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.029

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