Phytochemical Database for Neurological Disease

Phytochemical Name : cis-Verbenyl acetate

Pubchem CID : 6427494

Molecular formula: C12H18O2

Molecular weight : 194.270

Canonical SMILES : CC1=CC(C2CC1C2(C)C)OC(=O)C

Synonymes : cis-Verbenyl acetate|trans-Verbenyl acetate|Q67879867|39863-91-7

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H18O2

Molecular weight (g/mol) : 194.270

Num. heavy atoms : 14

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.750

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 56.120

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 2.530

Log P_o/w (XLOGP3) : 3.730

Log P_o/w (WLOGP) : 2.540

Log P_o/w (MLOGP) : 2.650

Log P_o/w (SILICOS-IT) : 2.260

Consensus Log P_o/w : 2.740

Water Solubility

Log S (ESOL) : -3.260

Solubility : 1.06E-01 mg/ml; 5.47E-04 mol/l

Class : Soluble

Log S (Ali) : -3.970

Solubility : 2.06E-02 mg/ml; 1.06E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.110

Solubility : 1.51E+00 mg/ml; 7.78E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.160

BBB permeant : 0.548

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) : -2.509

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Monoterpenoids

Parent Level 1 : Bicyclic monoterpenoids