Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Methoxyfuranodiene

Pubchem CID : 6325622

Molecular formula: C16H22O2

Molecular weight : 246.340

Canonical SMILES : CC1=CCC2=C(CC(=CC(C1)OC)C)OC=C2C

Synonymes : 2-Methoxyfuranodiene|SCHEMBL17793867

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H22O2

Molecular weight (g/mol) : 246.340

Num. heavy atoms : 18

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.500

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 74.890

Plasma TPSA : 22.370

Lipophilicity

Log P_o/w (iLOGP) : 3.280

Log P_o/w (XLOGP3) : 3.110

Log P_o/w (WLOGP) : 3.980

Log P_o/w (MLOGP) : 2.650

Log P_o/w (SILICOS-IT) : 3.890

Consensus Log P_o/w : 3.380

Water Solubility

Log S (ESOL) : -3.470

Solubility : 8.42E-02 mg/ml; 3.42E-04 mol/l

Class : Soluble

Log S (Ali) : -3.250

Solubility : 1.39E-01 mg/ml; 5.65E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.400

Solubility : 9.74E-03 mg/ml; 3.95E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.151

BBB permeant : 0.151

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.041

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