Phytochemical Database for Neurological Disease

Phytochemical Name : Epidanshenspiroketallactone

Pubchem CID : 102004791

Molecular formula: C17H16O3

Molecular weight : 268.310

Canonical SMILES : CC1CC2(C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2)OC1

Synonymes : Epidanshenspiroketallactone|113472-19-8|(3R,4'S)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one|AKOS040736292

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O3

Molecular weight (g/mol) : 268.310

Num. heavy atoms : 20

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.350

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 76.320

Plasma TPSA : 35.530

Lipophilicity

Log P_o/w (iLOGP) : 2.810

Log P_o/w (XLOGP3) : 3.690

Log P_o/w (WLOGP) : 3.420

Log P_o/w (MLOGP) : 3.600

Log P_o/w (SILICOS-IT) : 4.060

Consensus Log P_o/w : 3.510

Water Solubility

Log S (ESOL) : -4.200

Solubility : 1.70E-02 mg/ml; 6.34E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.130

Solubility : 2.01E-02 mg/ml; 7.47E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.360

Solubility : 1.18E-03 mg/ml; 4.40E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.031

BBB permeant : 0.854

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.346

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthofurans

Parent Level 1 : Naphthofurans