Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Acetoxyfuranodiene

Pubchem CID : 91748044

Molecular formula: C17H22O3

Molecular weight : 274.350

Canonical SMILES : CC1=CCC2=C(CC(=CCC1)C)OC(=C2C)OC(=O)C

Synonymes : 2-acetoxyfuranodiene

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H22O3

Molecular weight (g/mol) : 274.350

Num. heavy atoms : 20

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.470

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 80.500

Plasma TPSA : 39.440

Lipophilicity

Log P_o/w (iLOGP) : 3.330

Log P_o/w (XLOGP3) : 3.770

Log P_o/w (WLOGP) : 4.280

Log P_o/w (MLOGP) : 3.420

Log P_o/w (SILICOS-IT) : 4.210

Consensus Log P_o/w : 3.800

Water Solubility

Log S (ESOL) : -3.970

Solubility : 2.95E-02 mg/ml; 1.07E-04 mol/l

Class : Soluble

Log S (Ali) : -4.290

Solubility : 1.40E-02 mg/ml; 5.11E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.580

Solubility : 7.28E-03 mg/ml; 2.65E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.281

BBB permeant : 0.204

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.443

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Germacrane sesquiterpenoids