Phytochemical Database for Neurological Disease

Phytochemical Name : Lawsaritol

Pubchem CID : 14890646

Molecular formula: C29H50O

Molecular weight : 414.700

Canonical SMILES : CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(CCC34C)O)C)C(C)C

Synonymes : lawsaritol|CHEMBL202496|stigmast-4-en-3beta-ol|BDBM50176472

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C29H50O

Molecular weight (g/mol) : 414.700

Num. heavy atoms : 30

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.930

Num. rotatable bonds : 6

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 133.230

Plasma TPSA : 20.230

Lipophilicity

Log P_o/w (iLOGP) : 4.850

Log P_o/w (XLOGP3) : 9.390

Log P_o/w (WLOGP) : 8.020

Log P_o/w (MLOGP) : 6.730

Log P_o/w (SILICOS-IT) : 7.040

Consensus Log P_o/w : 7.210

Water Solubility

Log S (ESOL) : -7.930

Solubility : 4.86E-06 mg/ml; 1.17E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -9.720

Solubility : 7.90E-08 mg/ml; 1.91E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -6.190

Solubility : 2.69E-04 mg/ml; 6.49E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.030

BBB permeant : 0.819

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) : -2.735

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