PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Abrectorin
PCNDIDA0002
Pubchem CID : 44257585
Molecular formula: C17H14O6

Molecular weight : 314.290

Canonical SMILES : COC1=C(C=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)OC)O

Synonymes : Abrectorin|76575-03-6|GLXC-25598|LMPK12110066|7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one

Structure
3D structure 2D structure
44257585
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H14O6
Molecular weight (g/mol) : 314.290
Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.120
Num. rotatable bonds : 3
Num. H-bond acceptors : 6
Num. H-bond donors : 2
Molar Refractivity : 84.950
Plasma TPSA : 89.130

Lipophilicity

Log Po/w (iLOGP) : 2.910
Log Po/w (XLOGP3) : 2.880
Log Po/w (WLOGP) : 2.890
Log Po/w (MLOGP) : 0.470
Log Po/w (SILICOS-IT) : 3.070
Consensus Log Po/w : 2.440

Water Solubility

Log S (ESOL) : -3.920
Solubility : 3.78E-02 mg/ml; 1.20E-04 mol/l
Class : Soluble
Log S (Ali) : -4.410
Solubility : 1.22E-02 mg/ml; 3.88E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.220
Solubility : 1.91E-03 mg/ml; 6.08E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.482
BBB permeant : -0.465
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) : -2.739

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Flavonoids
Subclass : O-methylated flavonoids
Parent Level 1 : 6-O-methylated flavonoids