Phytochemical Database for Neurological Disease

Phytochemical Name : Atractylenolide-II

Pubchem CID : 10399057

Molecular formula: C15H20O2

Molecular weight : 232.320

Canonical SMILES : CC1=C2C(CC3(CCCCC3C2=C)C)OC1=O

Synonymes : Atractylenolide-II

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O2

Molecular weight (g/mol) : 232.320

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 67.950

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.740

Log P_o/w (XLOGP3) : 3.350

Log P_o/w (WLOGP) : 3.380

Log P_o/w (MLOGP) : 3.350

Log P_o/w (SILICOS-IT) : 3.650

Consensus Log P_o/w : 3.290

Water Solubility

Log S (ESOL) : -3.390

Solubility : 9.45E-02 mg/ml; 4.07E-04 mol/l

Class : Soluble

Log S (Ali) : -3.580

Solubility : 6.11E-02 mg/ml; 2.63E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.500

Solubility : 7.31E-02 mg/ml; 3.15E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.550

BBB permeant : 0.544

P-gp substrate : No

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) : -2.380

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthofurans

Parent Level 1 : Naphthofurans