Phytochemical Database for Neurological Disease

Phytochemical Name : Linalool oxide acetate (pyranoid)

Pubchem CID : 6427501

Molecular formula: C12H20O3

Molecular weight : 212.280

Canonical SMILES : CC(=O)OC1CCC(OC1(C)C)(C)C=C

Synonymes : linalool oxide acetate (pyranoid)|trans-Linalool oxide acetate (pyranoid)|(E)-linalool oxide acetate pyr|trans-Linalool oxide (pyranoid), acetate|Q67879991|(3S)-6alpha-Ethenyltetrahydro-2,2,6-trimethyl-2H-pyran-3beta-ol acetate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H20O3

Molecular weight (g/mol) : 212.280

Num. heavy atoms : 15

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 59.660

Plasma TPSA : 35.530

Lipophilicity

Log P_o/w (iLOGP) : 2.600

Log P_o/w (XLOGP3) : 2.010

Log P_o/w (WLOGP) : 2.450

Log P_o/w (MLOGP) : 1.770

Log P_o/w (SILICOS-IT) : 2.630

Consensus Log P_o/w : 2.290

Water Solubility

Log S (ESOL) : -2.220

Solubility : 1.27E+00 mg/ml; 5.96E-03 mol/l

Class : Soluble

Log S (Ali) : -2.380

Solubility : 8.79E-01 mg/ml; 4.14E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.450

Solubility : 7.58E-01 mg/ml; 3.57E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.294

BBB permeant : 0.150

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.831

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Oxanes

Parent Level 1 : Oxanes