Phytochemical Database for Neurological Disease

Phytochemical Name : 9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-

Pubchem CID : 5316798

Molecular formula: C14H10O5

Molecular weight : 258.230

Canonical SMILES : COC1=C(C2=C(C=C1O)OC3=CC=CC=C3C2=O)O

Synonymes : CHEMBL3093489|9H-Xanthen-9-one, 1,3-dihydroxy-2-methoxy-|87339-74-0|6,8-Dihydroxy-7-methoxyxanthone|DTXSID10415707|1,3-Dihydroxy-2-methoxy xanthone|BDBM50549274|1,3-dihydroxy-2-methoxy-xanthen-9-one|1,3-Dihydroxy-2-methoxy-9H-xanthene-9-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H10O5

Molecular weight (g/mol) : 258.230

Num. heavy atoms : 19

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.070

Num. rotatable bonds : 1

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 70.530

Plasma TPSA : 79.900

Lipophilicity

Log P_o/w (iLOGP) : 2.350

Log P_o/w (XLOGP3) : 2.770

Log P_o/w (WLOGP) : 2.370

Log P_o/w (MLOGP) : 0.570

Log P_o/w (SILICOS-IT) : 2.480

Consensus Log P_o/w : 2.110

Water Solubility

Log S (ESOL) : -3.670

Solubility : 5.58E-02 mg/ml; 2.16E-04 mol/l

Class : Soluble

Log S (Ali) : -4.100

Solubility : 2.03E-02 mg/ml; 7.88E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.270

Solubility : 1.39E-02 mg/ml; 5.38E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.768

BBB permeant : -0.032

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) : -2.758

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : Dibenzopyrans