Phytochemical Database for Neurological Disease

Phytochemical Name : 10,13-dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Pubchem CID : 74059587

Molecular formula: C29H48O

Molecular weight : 412.700

Canonical SMILES : CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(C)C

Synonymes : avenasterol|Q15410253

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 : 0.860

Num. rotatable bonds : 5

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 132.750

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 5.070

Log P_o/w (XLOGP3) : 8.590

Log P_o/w (WLOGP) : 7.940

Log P_o/w (MLOGP) : 6.620

Log P_o/w (SILICOS-IT) : 6.880

Consensus Log P_o/w : 7.020

Water Solubility

Log S (ESOL) : -7.480

Solubility : 1.37E-05 mg/ml; 3.31E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -8.890

Solubility : 5.32E-07 mg/ml; 1.29E-09 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -5.830

Solubility : 6.16E-04 mg/ml; 1.49E-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