PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1,3,6-Trihydroxy-2,5,7-trimethoxy-9H-xanthene-9-one
PCNDIDOT0331
Pubchem CID : 24854388
Molecular formula: C16H14O8

Molecular weight : 334.280

Canonical SMILES : COC1=C(C(=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O

Synonymes : 1,3,6-trihydroxy-2,5,7-trimethoxyxanthone|1,3,6-Trihydroxy-2,5,7-trimethoxy-9H-xanthene-9-one

Structure
3D structure 2D structure
24854388
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H14O8
Molecular weight (g/mol) : 334.280
Num. heavy atoms : 24
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.190
Num. rotatable bonds : 3
Num. H-bond acceptors : 8
Num. H-bond donors : 3
Molar Refractivity : 85.540
Plasma TPSA : 118.590

Lipophilicity

Log Po/w (iLOGP) : 2.610
Log Po/w (XLOGP3) : 2.360
Log Po/w (WLOGP) : 2.090
Log Po/w (MLOGP) : -0.520
Log Po/w (SILICOS-IT) : 2.100
Consensus Log Po/w : 1.730

Water Solubility

Log S (ESOL) : -3.630
Solubility : 7.78E-02 mg/ml; 2.33E-04 mol/l
Class : Soluble
Log S (Ali) : -4.490
Solubility : 1.08E-02 mg/ml; 3.23E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.920
Solubility : 4.05E-02 mg/ml; 1.21E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 81.999
BBB permeant : -1.440
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.735

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Benzopyrans
Subclass : 1-benzopyrans
Parent Level 1 : Dibenzopyrans