Phytochemical Database for Neurological Disease

Phytochemical Name : Senkyunolide G

Pubchem CID : 10013283

Molecular formula: C12H16O3

Molecular weight : 208.250

Canonical SMILES : CCCCC1(C2=C(C=CCC2)C(=O)O1)O

Synonymes : Senkyunolide G|94530-85-5|3-Butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one|3-Butyl-3-hydroxy-4,5-dihydroisobenzofuran-1(3H)-one|SCHEMBL10823272|HY-N1286|AKOS032949111|CS-0016690|B0005-477605

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 : 57.110

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 2.340

Log P_o/w (XLOGP3) : 1.930

Log P_o/w (WLOGP) : 2.070

Log P_o/w (MLOGP) : 2.080

Log P_o/w (SILICOS-IT) : 2.380

Consensus Log P_o/w : 2.160

Water Solubility

Log S (ESOL) : -2.150

Solubility : 1.48E+00 mg/ml; 7.09E-03 mol/l

Class : Soluble

Log S (Ali) : -2.530

Solubility : 6.13E-01 mg/ml; 2.94E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.250

Solubility : 1.17E+00 mg/ml; 5.61E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.478

BBB permeant : 0.526

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) : -3.181

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isobenzofurans

Parent Level 1 : Isobenzofurans