Phytochemical Database for Neurological Disease

Phytochemical Name : 5-O-Feruloylquinic acid

Pubchem CID : 73210496

Molecular formula: C17H20O9

Molecular weight : 368.300

Canonical SMILES : COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O

Synonymes : 3-Feruloylquinic acid|3-O-Feruloylquinic acid|5-O-Feruloylquinic acid|1899-29-2|FT-0778085|FT-0778087

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H20O9

Molecular weight (g/mol) : 368.300

Num. heavy atoms : 26

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.410

Num. rotatable bonds : 6

Num. H-bond acceptors : 9

Num. H-bond donors : 5

Molar Refractivity : 87.970

Plasma TPSA : 153.750

Lipophilicity

Log P_o/w (iLOGP) : 1.470

Log P_o/w (XLOGP3) : -0.100

Log P_o/w (WLOGP) : -0.450

Log P_o/w (MLOGP) : -0.810

Log P_o/w (SILICOS-IT) : -0.070

Consensus Log P_o/w : 0.010

Water Solubility

Log S (ESOL) : -1.840

Solubility : 5.38E+00 mg/ml; 1.46E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.680

Solubility : 7.76E-01 mg/ml; 2.11E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -0.290

Solubility : 1.89E+02 mg/ml; 5.13E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 44.764

BBB permeant : -1.273

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) : -2.735

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic oxygen compounds

Class : Organooxygen compounds

Subclass : Alcohols and polyols

Parent Level 1 : Cyclic alcohols and derivatives