Phytochemical Database for Neurological Disease

Phytochemical Name : Leonticine

Pubchem CID : 12314123

Molecular formula: C20H25NO3

Molecular weight : 327.400

Canonical SMILES : CN(C)CCC1=C(C(=C(C=C1)OC)O)C=CC2=CC=C(C=C2)OC

Synonymes : Leonticine

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H25NO3

Molecular weight (g/mol) : 327.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.300

Num. rotatable bonds : 7

Num. H-bond acceptors : 4

Num. H-bond donors : 1

Molar Refractivity : 99.100

Plasma TPSA : 41.930

Lipophilicity

Log P_o/w (iLOGP) : 3.790

Log P_o/w (XLOGP3) : 4.080

Log P_o/w (WLOGP) : 3.470

Log P_o/w (MLOGP) : 2.850

Log P_o/w (SILICOS-IT) : 4.090

Consensus Log P_o/w : 3.650

Water Solubility

Log S (ESOL) : -4.350

Solubility : 1.47E-02 mg/ml; 4.48E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.670

Solubility : 7.07E-03 mg/ml; 2.16E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.580

Solubility : 8.61E-04 mg/ml; 2.63E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.575

BBB permeant : -0.323

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.792

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Stilbenes

Parent Level 1 : Stilbenes