Phytochemical Database for Neurological Disease

Phytochemical Name : Blespirol

Pubchem CID : 102440970

Molecular formula: C25H18O5

Molecular weight : 398.400

Canonical SMILES : COC1=C2C3=C(C=CC2=C4C(=C1)OC(=O)C45CCC6=C5C=CC(=C6)O)C=C(C=C3)O

Synonymes : Blespirol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C25H18O5

Molecular weight (g/mol) : 398.400

Num. heavy atoms : 30

Num. arom. heavy atoms : 20

Fraction Csp3 : 0.160

Num. rotatable bonds : 1

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 113.560

Plasma TPSA : 75.990

Lipophilicity

Log P_o/w (iLOGP) : 2.720

Log P_o/w (XLOGP3) : 5.020

Log P_o/w (WLOGP) : 4.560

Log P_o/w (MLOGP) : 3.420

Log P_o/w (SILICOS-IT) : 5.000

Consensus Log P_o/w : 4.140

Water Solubility

Log S (ESOL) : -5.900

Solubility : 5.01E-04 mg/ml; 1.26E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.360

Solubility : 1.75E-04 mg/ml; 4.40E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.890

Solubility : 5.17E-06 mg/ml; 1.30E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.759

BBB permeant : -0.174

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Phenanthrols

Parent Level 1 : Phenanthrols