Phytochemical Database for Neurological Disease

Phytochemical Name : Moracin A

Pubchem CID : 441839

Molecular formula: C16H14O5

Molecular weight : 286.280

Canonical SMILES : COC1=CC2=C(C=C(O2)C3=CC(=CC(=C3)O)O)C(=C1)OC

Synonymes : Moracin A|67259-17-0|1,3-Benzenediol, 5-(4,6-dimethoxy-2-benzofuranyl)-|CHEBI:6994|C08844|5-(4,6-dimethoxybenzofuran-2-yl)benzene-1,3-diol|AC1L9BQW|CTK5C5941|CHEMBL3397309|DTXSID50217585|AG-G-54186|Q27107386

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H14O5

Molecular weight (g/mol) : 286.280

Num. heavy atoms : 21

Num. arom. heavy atoms : 15

Fraction Csp3 : 0.120

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 78.680

Plasma TPSA : 72.060

Lipophilicity

Log P_o/w (iLOGP) : 2.580

Log P_o/w (XLOGP3) : 3.220

Log P_o/w (WLOGP) : 3.530

Log P_o/w (MLOGP) : 1.150

Log P_o/w (SILICOS-IT) : 3.000

Consensus Log P_o/w : 2.700

Water Solubility

Log S (ESOL) : -3.970

Solubility : 3.04E-02 mg/ml; 1.06E-04 mol/l

Class : Soluble

Log S (Ali) : -4.410

Solubility : 1.12E-02 mg/ml; 3.93E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.910

Solubility : 3.56E-03 mg/ml; 1.24E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.850

BBB permeant : -0.299

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.744

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : 2-arylbenzofuran flavonoids

Parent Level 1 : 2-arylbenzofuran flavonoids