Phytochemical Database for Neurological Disease

Phytochemical Name : Onjixanthone I

Pubchem CID : 5320290

Molecular formula: C16H14O6

Molecular weight : 302.280

Canonical SMILES : COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)OC)OC

Synonymes : Onjixanthone I|AKOS040763032|136083-92-6

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H14O6

Molecular weight (g/mol) : 302.280

Num. heavy atoms : 22

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.190

Num. rotatable bonds : 3

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 81.490

Plasma TPSA : 78.130

Lipophilicity

Log P_o/w (iLOGP) : 2.590

Log P_o/w (XLOGP3) : 2.520

Log P_o/w (WLOGP) : 2.680

Log P_o/w (MLOGP) : 0.530

Log P_o/w (SILICOS-IT) : 3.040

Consensus Log P_o/w : 2.270

Water Solubility

Log S (ESOL) : -3.570

Solubility : 8.05E-02 mg/ml; 2.66E-04 mol/l

Class : Soluble

Log S (Ali) : -3.810

Solubility : 4.71E-02 mg/ml; 1.56E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.080

Solubility : 2.49E-03 mg/ml; 8.24E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.307

BBB permeant : -0.586

P-gp substrate : No

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) : -2.789

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : Dibenzopyrans