Phytochemical Database for Neurological Disease

Phytochemical Name : Vulgarole

Pubchem CID : 101416067

Molecular formula: C12H20O3

Molecular weight : 212.280

Canonical SMILES : CC(=O)OC1C(C2CCC1(C2(C)C)C)O

Synonymes : Vulgarole|Vulgarole?|2-Acetoxybornane-3-ol|CHEBI:169590|DTXSID101143957|(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate|Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-|61586-52-5

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 : 0.920

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 57.500

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 2.250

Log P_o/w (XLOGP3) : 1.920

Log P_o/w (WLOGP) : 1.740

Log P_o/w (MLOGP) : 1.880

Log P_o/w (SILICOS-IT) : 1.770

Consensus Log P_o/w : 1.910

Water Solubility

Log S (ESOL) : -2.230

Solubility : 1.24E+00 mg/ml; 5.84E-03 mol/l

Class : Soluble

Log S (Ali) : -2.520

Solubility : 6.40E-01 mg/ml; 3.01E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.770

Solubility : 3.56E+00 mg/ml; 1.68E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.261

BBB permeant : 0.070

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) : -3.262

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