Phytochemical Database for Neurological Disease

Phytochemical Name : (E)-4-Acetyloxy caffeic acid

Pubchem CID : 14818630

Molecular formula: C11H10O5

Molecular weight : 222.190

Canonical SMILES : CC(=O)OC1=C(C=C(C=C1)C=CC(=O)O)O

Synonymes : 4-o-acetyl-caffeic acid|(E)-4-Acetyloxy caffeic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H10O5

Molecular weight (g/mol) : 222.190

Num. heavy atoms : 16

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.090

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 56.630

Plasma TPSA : 83.830

Lipophilicity

Log P_o/w (iLOGP) : 1.080

Log P_o/w (XLOGP3) : 1.290

Log P_o/w (WLOGP) : 1.310

Log P_o/w (MLOGP) : 1.200

Log P_o/w (SILICOS-IT) : 1.210

Consensus Log P_o/w : 1.220

Water Solubility

Log S (ESOL) : -2.040

Solubility : 2.01E+00 mg/ml; 9.04E-03 mol/l

Class : Soluble

Log S (Ali) : -2.650

Solubility : 4.97E-01 mg/ml; 2.24E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.370

Solubility : 9.48E+00 mg/ml; 4.27E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.860

BBB permeant : -0.244

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) : -2.728

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Cinnamic acids and derivatives

Subclass : Hydroxycinnamic acids and derivatives

Parent Level 1 : Hydroxycinnamic acids