Phytochemical Database for Neurological Disease

Phytochemical Name : (2r)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Pubchem CID : 821279

Molecular formula: C16H14O4

Molecular weight : 270.280

Canonical SMILES : COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=CC=C3)O

Synonymes : SCHEMBL11128429|(2r)-7-hydroxy-5-methoxy-2-phenylchroman-4-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H14O4

Molecular weight (g/mol) : 270.280

Num. heavy atoms : 20

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.190

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 74.020

Plasma TPSA : 55.760

Lipophilicity

Log P_o/w (iLOGP) : 2.130

Log P_o/w (XLOGP3) : 2.650

Log P_o/w (WLOGP) : 2.780

Log P_o/w (MLOGP) : 1.520

Log P_o/w (SILICOS-IT) : 3.060

Consensus Log P_o/w : 2.430

Water Solubility

Log S (ESOL) : -3.500

Solubility : 8.60E-02 mg/ml; 3.18E-04 mol/l

Class : Soluble

Log S (Ali) : -3.470

Solubility : 9.11E-02 mg/ml; 3.37E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.700

Solubility : 5.44E-03 mg/ml; 2.01E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.897

BBB permeant : 0.069

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.816

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Flavonoids

Subclass : O-methylated flavonoids

Parent Level 1 : 5-O-methylated flavonoids