Phytochemical Database for Neurological Disease

Phytochemical Name : (6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one

Pubchem CID : 137705001

Molecular formula: C15H18O2

Molecular weight : 230.300

Canonical SMILES : CC1=COC2=C1C(=O)C(C(C2)(C)C=C)C(=C)C

Synonymes :

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 : 5

Fraction Csp3 : 0.400

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 69.160

Plasma TPSA : 30.210

Lipophilicity

Log P_o/w (iLOGP) : 2.880

Log P_o/w (XLOGP3) : 4.040

Log P_o/w (WLOGP) : 3.710

Log P_o/w (MLOGP) : 2.320

Log P_o/w (SILICOS-IT) : 4.380

Consensus Log P_o/w : 3.460

Water Solubility

Log S (ESOL) : -3.900

Solubility : 2.91E-02 mg/ml; 1.26E-04 mol/l

Class : Soluble

Log S (Ali) : -4.380

Solubility : 9.65E-03 mg/ml; 4.19E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.430

Solubility : 8.60E-03 mg/ml; 3.73E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.376

BBB permeant : 0.047

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) : -2.046

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Aromatic monoterpenoids