Phytochemical Database for Neurological Disease

Phytochemical Name : Senkyunolide K

Pubchem CID : 5321252

Molecular formula: C12H16O3

Molecular weight : 208.250

Canonical SMILES : CCCCC1C2=C(C=CCC2O)C(=O)O1

Synonymes : Senkyunolide K

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H16O3

Molecular weight (g/mol) : 208.250

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.580

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 57.070

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 2.270

Log P_o/w (XLOGP3) : 1.580

Log P_o/w (WLOGP) : 1.720

Log P_o/w (MLOGP) : 1.680

Log P_o/w (SILICOS-IT) : 1.980

Consensus Log P_o/w : 1.850

Water Solubility

Log S (ESOL) : -1.930

Solubility : 2.45E+00 mg/ml; 1.18E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.170

Solubility : 1.41E+00 mg/ml; 6.79E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.800

Solubility : 3.29E+00 mg/ml; 1.58E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.180

BBB permeant : 0.228

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.113

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isobenzofurans

Parent Level 1 : Isobenzofurans