Phytochemical Database for Neurological Disease

Phytochemical Name : Guggulsterol II

Pubchem CID : 101297674

Molecular formula: C27H46O3

Molecular weight : 418.700

Canonical SMILES : CC(C)CCCC(C)(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O

Synonymes : Guggulsterol II|39025-26-8

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C27H46O3

Molecular weight (g/mol) : 418.700

Num. heavy atoms : 30

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.930

Num. rotatable bonds : 5

Num. H-bond acceptors : 3

Num. H-bond donors : 3

Molar Refractivity : 125.980

Plasma TPSA : 60.690

Lipophilicity

Log P_o/w (iLOGP) : 4.230

Log P_o/w (XLOGP3) : 6.150

Log P_o/w (WLOGP) : 5.470

Log P_o/w (MLOGP) : 4.530

Log P_o/w (SILICOS-IT) : 4.750

Consensus Log P_o/w : 5.030

Water Solubility

Log S (ESOL) : -5.980

Solubility : 4.38E-04 mg/ml; 1.05E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -7.210

Solubility : 2.60E-05 mg/ml; 6.20E-08 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.370

Solubility : 1.79E-02 mg/ml; 4.29E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 90.974

BBB permeant : -0.490

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.430

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Cholestane steroids

Parent Level 1 : Cholesterols and derivatives