Phytochemical Database for Neurological Disease

Phytochemical Name : Kadsurin B

Pubchem CID : 10022290

Molecular formula: C21H26O6

Molecular weight : 374.400

Canonical SMILES : CC1C(OC2(C1(C=C(C(C2)O)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4

Synonymes : Kadsurin B|CHEMBL41463|99257-52-0

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H26O6

Molecular weight (g/mol) : 374.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.520

Num. rotatable bonds : 5

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 99.280

Plasma TPSA : 66.380

Lipophilicity

Log P_o/w (iLOGP) : 3.800

Log P_o/w (XLOGP3) : 2.090

Log P_o/w (WLOGP) : 2.790

Log P_o/w (MLOGP) : 1.750

Log P_o/w (SILICOS-IT) : 3.220

Consensus Log P_o/w : 2.730

Water Solubility

Log S (ESOL) : -3.310

Solubility : 1.82E-01 mg/ml; 4.87E-04 mol/l

Class : Soluble

Log S (Ali) : -3.110

Solubility : 2.88E-01 mg/ml; 7.69E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.010

Solubility : 3.68E-02 mg/ml; 9.84E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.128

BBB permeant : -1.006

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -4.011

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzodioxoles

Parent Level 1 : Benzodioxoles