Phytochemical Database for Neurological Disease

Phytochemical Name : Vulgaxanthin I

Pubchem CID : 135665556

Molecular formula: C14H17N3O7

Molecular weight : 339.300

Canonical SMILES : C1C(NC(=CC1=CC=NC(CCC(=O)N)C(=O)O)C(=O)O)C(=O)O

Synonymes : Vulgaxanthin I|UNII-37AJD0527U|CHEBI:174560|(4Z)-4-[2-(4-amino-1-carboxy-4-oxobutyl)iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H17N3O7

Molecular weight (g/mol) : 339.300

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.360

Num. rotatable bonds : 8

Num. H-bond acceptors : 9

Num. H-bond donors : 5

Molar Refractivity : 84.970

Plasma TPSA : 179.380

Lipophilicity

Log P_o/w (iLOGP) : -0.060

Log P_o/w (XLOGP3) : -1.200

Log P_o/w (WLOGP) : -1.260

Log P_o/w (MLOGP) : -3.940

Log P_o/w (SILICOS-IT) : -0.550

Consensus Log P_o/w : -1.400

Water Solubility

Log S (ESOL) : -0.660

Solubility : 7.43E+01 mg/ml; 2.19E-01 mol/l

Class : Very soluble

Log S (Ali) : -2.070

Solubility : 2.87E+00 mg/ml; 8.45E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : 0.500

Solubility : 1.07E+03 mg/ml; 3.16E+00 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -1.295

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.735

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Amino acids and derivatives