PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1,8-Dihydroxy-2,3,4,5-tetramethoxyxanthone
PCNDIDOT0366
Pubchem CID : 146681585
Molecular formula: C17H16O8

Molecular weight : 348.300

Canonical SMILES : COC1=C2C(=C(C=C1)O)C(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O

Synonymes : 1,8-dihydroxy-2,3,4,5-tetramethoxyxanthone

Structure
3D structure 2D structure
146681585
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O8
Molecular weight (g/mol) : 348.300
Num. heavy atoms : 25
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.240
Num. rotatable bonds : 4
Num. H-bond acceptors : 8
Num. H-bond donors : 2
Molar Refractivity : 90.000
Plasma TPSA : 107.590

Lipophilicity

Log Po/w (iLOGP) : 3.280
Log Po/w (XLOGP3) : 2.690
Log Po/w (WLOGP) : 2.390
Log Po/w (MLOGP) : -0.280
Log Po/w (SILICOS-IT) : 2.630
Consensus Log Po/w : 2.140

Water Solubility

Log S (ESOL) : -3.840
Solubility : 4.98E-02 mg/ml; 1.43E-04 mol/l
Class : Soluble
Log S (Ali) : -4.600
Solubility : 8.71E-03 mg/ml; 2.50E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.610
Solubility : 8.55E-03 mg/ml; 2.45E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -0.809
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) : -2.755

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