Phytochemical Database for Neurological Disease

Phytochemical Name : delta-5-Avenasterol

Pubchem CID : 25244964

Molecular formula: C29H48O

Molecular weight : 412.700

Canonical SMILES : CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Synonymes : delta-5-Avenasterol|SCHEMBL13324309

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C29H48O

Molecular weight (g/mol) : 412.700

Num. heavy atoms : 30

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.820

Num. rotatable bonds : 5

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 84.640

Plasma TPSA : 26.300

Lipophilicity

Log P_o/w (iLOGP) : 4.320

Log P_o/w (XLOGP3) : 6.370

Log P_o/w (WLOGP) : 5.420

Log P_o/w (MLOGP) : 4.330

Log P_o/w (SILICOS-IT) : 5.660

Consensus Log P_o/w : 5.220

Water Solubility

Log S (ESOL) : -4.590

Solubility : 6.85E-03 mg/ml; 2.55E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -6.710

Solubility : 5.19E-05 mg/ml; 1.93E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.290

Solubility : 1.37E-03 mg/ml; 5.11E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.642

BBB permeant : 0.764

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) : -2.781

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Stigmastanes and derivatives

Parent Level 1 : Stigmastanes and derivatives