Phytochemical Database for Neurological Disease

Phytochemical Name : L-tryptophanium

Pubchem CID : 444881

Molecular formula: C11H13N2O2+

Molecular weight : 205.230

Canonical SMILES : C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)[NH3+]

Synonymes : L-tryptophanium|L-tryptophan cation|4us3|4us4|CHEBI:32704|(1S)-1-carboxy-2-(1H-indol-3-yl)ethanaminium|Q27115077

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H13N2O2+

Molecular weight (g/mol) : 205.230

Num. heavy atoms : 15

Num. arom. heavy atoms : 9

Fraction Csp3 : 0.180

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 3

Molar Refractivity : 58.620

Plasma TPSA : 80.730

Lipophilicity

Log P_o/w (iLOGP) : 0.940

Log P_o/w (XLOGP3) : -1.060

Log P_o/w (WLOGP) : 0.410

Log P_o/w (MLOGP) : -3.130

Log P_o/w (SILICOS-IT) : 1.530

Consensus Log P_o/w : -0.260

Water Solubility

Log S (ESOL) : -0.690

Solubility : 4.18E+01 mg/ml; 2.04E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.150

Solubility : 1.46E+02 mg/ml; 7.14E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -2.760

Solubility : 3.59E-01 mg/ml; 1.75E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 76.563

BBB permeant : -0.398

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 : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Indoles and derivatives

Subclass : Indolyl carboxylic acids and derivatives

Parent Level 1 : Indolyl carboxylic acids and derivatives