Phytochemical Database for Neurological Disease

Phytochemical Name : Dodecatetraenamide, N-(2-methylpropyl)-

Pubchem CID : 6440406

Molecular formula: C16H25NO

Molecular weight : 247.380

Canonical SMILES : CCCC=CC=CC=CC=CC(=O)NCC(C)C

Synonymes : Dodecatetraenamide, N-(2-methylpropyl)-|68125-02-0|SCHEMBL6055028

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H25NO

Molecular weight (g/mol) : 247.380

Num. heavy atoms : 18

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.830

Num. rotatable bonds : 8

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 45.610

Plasma TPSA : 85.610

Lipophilicity

Log P_o/w (iLOGP) : 0.750

Log P_o/w (XLOGP3) : -3.620

Log P_o/w (WLOGP) : -0.340

Log P_o/w (MLOGP) : -3.170

Log P_o/w (SILICOS-IT) : -0.820

Consensus Log P_o/w : -1.440

Water Solubility

Log S (ESOL) : 1.410

Solubility : 4.53E+03 mg/ml; 2.56E+01 mol/l

Class : Highly soluble

Log S (Ali) : 2.410

Solubility : 4.53E+04 mg/ml; 2.56E+02 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : -0.360

Solubility : 7.81E+01 mg/ml; 4.41E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.629

BBB permeant : 0.673

P-gp substrate : No

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) : -2.108

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty amides

Parent Level 1 : N-acyl amines