Phytochemical Database for Neurological Disease

Phytochemical Name : Dehydroxylinalool oxide A

Pubchem CID : 6430803

Molecular formula: C10H18O

Molecular weight : 154.250

Canonical SMILES : CC1(CCCC(O1)(C)C=C)C

Synonymes : Dehydroxylinalool oxide A|Dehydroxylinalooloxide A|(R)-2-Ethenyltetrahydro-2,6,6-trimethyl-2H-pyran

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H18O

Molecular weight (g/mol) : 154.250

Num. heavy atoms : 11

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 43.240

Plasma TPSA : 60.360

Lipophilicity

Log P_o/w (iLOGP) : 0.950

Log P_o/w (XLOGP3) : 1.460

Log P_o/w (WLOGP) : 1.820

Log P_o/w (MLOGP) : 1.280

Log P_o/w (SILICOS-IT) : 1.220

Consensus Log P_o/w : 1.350

Water Solubility

Log S (ESOL) : -2.010

Solubility : 1.60E+00 mg/ml; 9.79E-03 mol/l

Class : Soluble

Log S (Ali) : -2.330

Solubility : 7.56E-01 mg/ml; 4.64E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.280

Solubility : 8.62E+00 mg/ml; 5.28E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.139

BBB permeant : 0.425

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) : -2.132

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Oxanes

Parent Level 1 : Oxanes