Phytochemical Database for Neurological Disease

Phytochemical Name : Epanova

Pubchem CID : 56842239

Molecular formula: C60H92O6

Molecular weight : 909.400

Canonical SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O

Synonymes : Epanova|n-3 PUFA|Omefas|n-3 PUFAs|D0G7WY|F005100000|Anti-hypertriglycemic (oral/capsule, hypertriglyceridemia/crohn's disease), Omthera

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C60H92O6

Molecular weight (g/mol) : 909.400

Num. heavy atoms : 66

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.480

Num. rotatable bonds : 40

Num. H-bond acceptors : 6

Num. H-bond donors : 3

Molar Refractivity : 293.440

Plasma TPSA : 111.900

Lipophilicity

Log P_o/w (iLOGP) : 13.480

Log P_o/w (XLOGP3) : 17.690

Log P_o/w (WLOGP) : 18.200

Log P_o/w (MLOGP) : 9.140

Log P_o/w (SILICOS-IT) : 6.810

Consensus Log P_o/w : 13.070

Water Solubility

Log S (ESOL) : -13.980

Solubility : 9.46E-12 mg/ml; 1.04E-14 mol/l

Class : Insoluble

Log S (Ali) : -20.260

Solubility : 5.02E-18 mg/ml; 5.52E-21 mol/l

Class : Insoluble

Log S (SILICOS-IT) : -3.390

Solubility : 3.68E-01 mg/ml; 4.05E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 34.985

BBB permeant : -1.744

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 : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acids and conjugates

Parent Level 1 : Very long-chain fatty acids