Phytochemical Database for Neurological Disease

Phytochemical Name : Vitamin E calcium succinate

Pubchem CID : 69540411

Molecular formula: C33H54CaO6

Molecular weight : 586.900

Canonical SMILES : CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.C(CC(=O)[O-])C(=O)[O-].[Ca+2]

Synonymes : Vitamin E calcium succinate|Vitamin-E|VitaminEcalciumsuccinate|SCHEMBL5712941|AS-82559

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C33H54CaO6

Molecular weight (g/mol) : 586.900

Num. heavy atoms : 40

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.760

Num. rotatable bonds : 13

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 160.270

Plasma TPSA : 109.720

Lipophilicity

Log P_o/w (iLOGP) : -45.700

Log P_o/w (XLOGP3) : 9.920

Log P_o/w (WLOGP) : 6.110

Log P_o/w (MLOGP) : 4.970

Log P_o/w (SILICOS-IT) : 9.750

Consensus Log P_o/w : -2.990

Water Solubility

Log S (ESOL) : -8.850

Solubility : 8.31E-07 mg/ml; 1.42E-09 mol/l

Class : Poorly soluble

Log S (Ali) : -12.150

Solubility : 4.16E-10 mg/ml; 7.09E-13 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -9.160

Solubility : 4.04E-07 mg/ml; 6.89E-10 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 42.239

BBB permeant : -0.814

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 : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Quinone and hydroquinone lipids

Parent Level 1 : Vitamin E compounds