Phytochemical Database for Neurological Disease

Phytochemical Name : 1,6-Dihydroxy-3,7-dimethoxyxanthone

Pubchem CID : 5316766

Molecular formula: C15H12O6

Molecular weight : 288.250

Canonical SMILES : COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)O

Synonymes : 1,6-Dihydroxy-3,7-dimethoxyxanthone|SCHEMBL4097479

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H12O6

Molecular weight (g/mol) : 288.250

Num. heavy atoms : 21

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.130

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 2

Molar Refractivity : 77.020

Plasma TPSA : 89.130

Lipophilicity

Log P_o/w (iLOGP) : 2.780

Log P_o/w (XLOGP3) : 2.750

Log P_o/w (WLOGP) : 2.370

Log P_o/w (MLOGP) : 0.280

Log P_o/w (SILICOS-IT) : 2.520

Consensus Log P_o/w : 2.140

Water Solubility

Log S (ESOL) : -3.720

Solubility : 5.48E-02 mg/ml; 1.90E-04 mol/l

Class : Soluble

Log S (Ali) : -4.280

Solubility : 1.52E-02 mg/ml; 5.29E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.390

Solubility : 1.18E-02 mg/ml; 4.10E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.482

BBB permeant : -0.561

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.774

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : Dibenzopyrans