Phytochemical Database for Neurological Disease

Phytochemical Name : (-)-Maalioxide

Pubchem CID : 12085452

Molecular formula: C15H26O

Molecular weight : 222.370

Canonical SMILES : CC1(C2CCCC3(C2C(O1)(CCC3)C)C)C

Synonymes : (-)-Maalioxide|Maalioxide|(1R,4S,8S,12R)-1,3,3,8-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H26O

Molecular weight (g/mol) : 222.370

Num. heavy atoms : 16

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 68.780

Plasma TPSA : 9.230

Lipophilicity

Log P_o/w (iLOGP) : 3.130

Log P_o/w (XLOGP3) : 4.130

Log P_o/w (WLOGP) : 4.160

Log P_o/w (MLOGP) : 3.810

Log P_o/w (SILICOS-IT) : 3.940

Consensus Log P_o/w : 3.830

Water Solubility

Log S (ESOL) : -3.820

Solubility : 3.36E-02 mg/ml; 1.51E-04 mol/l

Class : Soluble

Log S (Ali) : -4.030

Solubility : 2.07E-02 mg/ml; 9.32E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.730

Solubility : 4.14E-02 mg/ml; 1.86E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.816

BBB permeant : 0.683

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.970

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Oxolanes

Parent Level 1 : Oxolanes