Phytochemical Database for Neurological Disease

Phytochemical Name : Murolan-3,9(11)-diene-10-peroxy

Pubchem CID : 536595

Molecular formula: C15H24O2

Molecular weight : 236.350

Canonical SMILES : CC1C=CC(C2C1CCC(=C)C2OO)C(C)C

Synonymes : Murolan-3,9(11)-diene-10-peroxy|8-Isopropyl-5-methyl-2-methylene-1,2,3,4,4a,5,8,8a-octahydro-1-naphthalenyl hydroperoxide #

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24O2

Molecular weight (g/mol) : 236.350

Num. heavy atoms : 17

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.730

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 71.700

Plasma TPSA : 29.460

Lipophilicity

Log P_o/w (iLOGP) : 2.820

Log P_o/w (XLOGP3) : 3.590

Log P_o/w (WLOGP) : 3.910

Log P_o/w (MLOGP) : 3.440

Log P_o/w (SILICOS-IT) : 2.240

Consensus Log P_o/w : 3.200

Water Solubility

Log S (ESOL) : -3.440

Solubility : 8.68E-02 mg/ml; 3.67E-04 mol/l

Class : Soluble

Log S (Ali) : -3.900

Solubility : 3.01E-02 mg/ml; 1.27E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.800

Solubility : 3.71E+00 mg/ml; 1.57E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.824

BBB permeant : 0.562

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) : -2.496

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids