Phytochemical Database for Neurological Disease

Phytochemical Name : Senkyunolide N

Pubchem CID : 15138552

Molecular formula: C12H18O4

Molecular weight : 226.270

Canonical SMILES : CCCCC1C2=C(C(C(CC2)O)O)C(=O)O1

Synonymes : Senkyunolide N|SCHEMBL21325115|HY-N8558|AKOS040735870|CS-0146824

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18O4

Molecular weight (g/mol) : 226.270

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 3

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 58.700

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 1.880

Log P_o/w (XLOGP3) : 0.530

Log P_o/w (WLOGP) : 0.910

Log P_o/w (MLOGP) : 0.920

Log P_o/w (SILICOS-IT) : 1.490

Consensus Log P_o/w : 1.150

Water Solubility

Log S (ESOL) : -1.380

Solubility : 9.46E+00 mg/ml; 4.18E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.500

Solubility : 7.10E+00 mg/ml; 3.14E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.470

Solubility : 7.76E+00 mg/ml; 3.43E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 76.549

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) : -3.902

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Isobenzofurans

Parent Level 1 : Isobenzofurans