Phytochemical Database for Neurological Disease

Phytochemical Name : Meldenin

Pubchem CID : 101289833

Molecular formula: C28H38O5

Molecular weight : 454.600

Canonical SMILES : CC(=O)OC1C2C(C(=O)CCC2(C3CCC4(C(CC=C4C3(C1O)C)C5=COC=C5)C)C)(C)C

Synonymes : Meldenin

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C28H38O5

Molecular weight (g/mol) : 454.600

Num. heavy atoms : 33

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.710

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 126.910

Plasma TPSA : 76.740

Lipophilicity

Log P_o/w (iLOGP) : 3.800

Log P_o/w (XLOGP3) : 4.560

Log P_o/w (WLOGP) : 5.430

Log P_o/w (MLOGP) : 3.440

Log P_o/w (SILICOS-IT) : 4.820

Consensus Log P_o/w : 4.410

Water Solubility

Log S (ESOL) : -5.450

Solubility : 1.63E-03 mg/ml; 3.59E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -5.890

Solubility : 5.79E-04 mg/ml; 1.27E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.080

Solubility : 3.82E-04 mg/ml; 8.39E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.570

BBB permeant : -0.085

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -3.442

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Limonoids