Phytochemical Database for Neurological Disease

Phytochemical Name : 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide

Pubchem CID : 276752

Molecular formula: C16H19NO3

Molecular weight : 273.330

Canonical SMILES : CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H19NO3

Molecular weight (g/mol) : 273.330

Num. heavy atoms : 20

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.310

Num. rotatable bonds : 5

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 78.770

Plasma TPSA : 47.560

Lipophilicity

Log P_o/w (iLOGP) : 3.270

Log P_o/w (XLOGP3) : 4.320

Log P_o/w (WLOGP) : 2.650

Log P_o/w (MLOGP) : 2.140

Log P_o/w (SILICOS-IT) : 3.450

Consensus Log P_o/w : 3.170

Water Solubility

Log S (ESOL) : -4.080

Solubility : 2.26E-02 mg/ml; 8.28E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.030

Solubility : 2.53E-03 mg/ml; 9.27E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -3.560

Solubility : 7.56E-02 mg/ml; 2.77E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.721

BBB permeant : -0.334

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.936

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzodioxoles

Parent Level 1 : Benzodioxoles