Phytochemical Database for Neurological Disease

Phytochemical Name : 3-(4-Hydroxy-3-methoxyphenyl)-2-oxopropyl benzoate

Pubchem CID : 91460481

Molecular formula: C17H16O5

Molecular weight : 300.300

Canonical SMILES : COC1=C(C=CC(=C1)CC(=O)COC(=O)C2=CC=CC=C2)O

Synonymes : 3-(4-hydroxy-3-methoxyphenyl)-2-oxopropyl benzoate|2-Propanone, 1-(benzoyloxy)-3-(4-hydroxy-3-methoxyphenyl)-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O5

Molecular weight (g/mol) : 300.300

Num. heavy atoms : 22

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.180

Num. rotatable bonds : 7

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 80.540

Plasma TPSA : 72.830

Lipophilicity

Log P_o/w (iLOGP) : 2.690

Log P_o/w (XLOGP3) : 2.740

Log P_o/w (WLOGP) : 2.370

Log P_o/w (MLOGP) : 2.060

Log P_o/w (SILICOS-IT) : 3.130

Consensus Log P_o/w : 2.600

Water Solubility

Log S (ESOL) : -3.370

Solubility : 1.28E-01 mg/ml; 4.27E-04 mol/l

Class : Soluble

Log S (Ali) : -3.920

Solubility : 3.58E-02 mg/ml; 1.19E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.900

Solubility : 3.75E-03 mg/ml; 1.25E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.644

BBB permeant : -0.309

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) : -2.740

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