Phytochemical Database for Neurological Disease

Phytochemical Name : (S)-Tryptophan-beta-xanthin

Pubchem CID : 136912996

Molecular formula: C20H20N3O6+

Molecular weight : 398.400

Canonical SMILES : C1C(NC(=CC1=CC=NC(CC2=C[NH2+]C3=CC=CC=C32)C(=O)O)C(=O)O)C(=O)O

Synonymes : (S)-Tryptophan-beta-xanthin

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H20N3O6+

Molecular weight (g/mol) : 398.400

Num. heavy atoms : 29

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.200

Num. rotatable bonds : 7

Num. H-bond acceptors : 8

Num. H-bond donors : 5

Molar Refractivity : 113.150

Plasma TPSA : 152.900

Lipophilicity

Log P_o/w (iLOGP) : 0.710

Log P_o/w (XLOGP3) : 1.680

Log P_o/w (WLOGP) : -0.270

Log P_o/w (MLOGP) : -5.770

Log P_o/w (SILICOS-IT) : 2.020

Consensus Log P_o/w : -0.330

Water Solubility

Log S (ESOL) : -3.060

Solubility : 3.47E-01 mg/ml; 8.72E-04 mol/l

Class : Soluble

Log S (Ali) : -4.510

Solubility : 1.24E-02 mg/ml; 3.12E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.870

Solubility : 5.42E-01 mg/ml; 1.36E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 5.233

BBB permeant : -1.035

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