Phytochemical Database for Neurological Disease

Phytochemical Name : (+)-Atractylenolide

Pubchem CID : 11368212

Molecular formula: C15H18O2

Molecular weight : 230.300

Canonical SMILES : CC1=C2CC3C(=C)CCCC3(C=C2OC1=O)C

Synonymes : (+)-Atractylenolide

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18O2

Molecular weight (g/mol) : 230.300

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.530

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 67.480

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.880

Log P_o/w (XLOGP3) : 2.990

Log P_o/w (WLOGP) : 3.510

Log P_o/w (MLOGP) : 3.260

Log P_o/w (SILICOS-IT) : 3.630

Consensus Log P_o/w : 3.250

Water Solubility

Log S (ESOL) : -3.150

Solubility : 1.62E-01 mg/ml; 7.05E-04 mol/l

Class : Soluble

Log S (Ali) : -3.210

Solubility : 1.43E-01 mg/ml; 6.22E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.480

Solubility : 7.56E-02 mg/ml; 3.28E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.807

BBB permeant : 0.584

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) : -2.354

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthofurans

Parent Level 1 : Naphthofurans