Phytochemical Database for Neurological Disease

Phytochemical Name : Senkyunolide D

Pubchem CID : 11264524

Molecular formula: C12H14O4

Molecular weight : 222.240

Canonical SMILES : CCCC(=O)C1(C2=C(C=CCC2)C(=O)O1)O

Synonymes : Senkyunolide D|SCHEMBL11967659|94530-82-2

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H14O4

Molecular weight (g/mol) : 222.240

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.500

Num. rotatable bonds : 3

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 57.310

Plasma TPSA : 63.600

Lipophilicity

Log P_o/w (iLOGP) : 2.220

Log P_o/w (XLOGP3) : 0.880

Log P_o/w (WLOGP) : 1.250

Log P_o/w (MLOGP) : 1.140

Log P_o/w (SILICOS-IT) : 1.920

Consensus Log P_o/w : 1.480

Water Solubility

Log S (ESOL) : -1.570

Solubility : 5.92E+00 mg/ml; 2.67E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.800

Solubility : 3.52E+00 mg/ml; 1.58E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.800

Solubility : 3.55E+00 mg/ml; 1.60E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 86.873

BBB permeant : -0.150

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) : -3.505

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isobenzofurans

Parent Level 1 : Isobenzofurans