Phytochemical Database for Neurological Disease

Phytochemical Name : 10-Gingerdione

Pubchem CID : 5317591

Molecular formula: C21H32O4

Molecular weight : 348.500

Canonical SMILES : CCCCCCCCCC(=O)C=C(CCC1=CC(=C(C=C1)O)OC)O

Synonymes : 10-Gingerdione|SCHEMBL15570964

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H32O4

Molecular weight (g/mol) : 348.500

Num. heavy atoms : 25

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.570

Num. rotatable bonds : 13

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 103.710

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 4.040

Log P_o/w (XLOGP3) : 6.300

Log P_o/w (WLOGP) : 5.490

Log P_o/w (MLOGP) : 2.970

Log P_o/w (SILICOS-IT) : 5.540

Consensus Log P_o/w : 4.870

Water Solubility

Log S (ESOL) : -5.290

Solubility : 1.79E-03 mg/ml; 5.14E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.490

Solubility : 1.13E-05 mg/ml; 3.23E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.810

Solubility : 5.40E-04 mg/ml; 1.55E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 89.608

BBB permeant : -0.641

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) : -2.742

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : Methoxyphenols

Parent Level 1 : Methoxyphenols