Phytochemical Database for Neurological Disease

Phytochemical Name : 5-[(2R,3R,4S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole

Pubchem CID : 134715084

Molecular formula: C21H24O5

Molecular weight : 356.400

Canonical SMILES : CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C

Synonymes : futokadsurin C|852459-91-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H24O5

Molecular weight (g/mol) : 356.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.430

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 97.950

Plasma TPSA : 46.150

Lipophilicity

Log P_o/w (iLOGP) : 3.590

Log P_o/w (XLOGP3) : 4.250

Log P_o/w (WLOGP) : 3.870

Log P_o/w (MLOGP) : 2.610

Log P_o/w (SILICOS-IT) : 4.020

Consensus Log P_o/w : 3.670

Water Solubility

Log S (ESOL) : -4.800

Solubility : 5.59E-03 mg/ml; 1.57E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.930

Solubility : 4.18E-03 mg/ml; 1.17E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.580

Solubility : 9.35E-04 mg/ml; 2.62E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.674

BBB permeant : -0.536

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 : Yes

Log Kp (skin permeation) : -2.627

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lignans, neolignans and related compounds

Class : Furanoid lignans

Subclass : Tetrahydrofuran lignans

Parent Level 1 : 7,7'-epoxylignans