Phytochemical Database for Neurological Disease

Phytochemical Name : Senkyunolide F

Pubchem CID : 11241196

Molecular formula: C12H14O3

Molecular weight : 206.240

Canonical SMILES : CCC(C=C1C2=C(C=CCC2)C(=O)O1)O

Synonymes : Senkyunolide F|94530-84-4|9-Hydroxyligustilide|SCHEMBL11967655|(3Z)-3-(2-hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H14O3

Molecular weight (g/mol) : 206.240

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.420

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 56.590

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 2.500

Log P_o/w (XLOGP3) : 1.410

Log P_o/w (WLOGP) : 1.840

Log P_o/w (MLOGP) : 1.590

Log P_o/w (SILICOS-IT) : 2.200

Consensus Log P_o/w : 1.910

Water Solubility

Log S (ESOL) : -1.870

Solubility : 2.75E+00 mg/ml; 1.33E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.990

Solubility : 2.10E+00 mg/ml; 1.02E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.530

Solubility : 6.07E+00 mg/ml; 2.94E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.922

BBB permeant : 0.562

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) : -3.346

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isobenzofurans

Parent Level 1 : Isobenzofurans