Phytochemical Database for Neurological Disease

Phytochemical Name : n,n,n-Trimethyllysine

Pubchem CID : 159660

Molecular formula: C9H21N2O2+

Molecular weight : 189.280

Canonical SMILES : C[N+](C)(C)CCCCC(C(=O)O)N

Synonymes : n,n,n-trimethyllysine|C9-H21-N2-O2|SCHEMBL10197096|CHEBI:176482|DTXSID701021210|(5-amino-5-carboxypentyl)-trimethylazanium|5-Amino-5-carboxy-N,N,N-trimethyl-1-pentanaminium|28101-37-3

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H21N2O2+

Molecular weight (g/mol) : 189.280

Num. heavy atoms : 13

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.890

Num. rotatable bonds : 6

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 52.230

Plasma TPSA : 63.320

Lipophilicity

Log P_o/w (iLOGP) : -2.380

Log P_o/w (XLOGP3) : -2.060

Log P_o/w (WLOGP) : 0.270

Log P_o/w (MLOGP) : -5.350

Log P_o/w (SILICOS-IT) : -2.640

Consensus Log P_o/w : -2.430

Water Solubility

Log S (ESOL) : 0.680

Solubility : 9.07E+02 mg/ml; 4.79E+00 mol/l

Class : Highly soluble

Log S (Ali) : 1.260

Solubility : 3.42E+03 mg/ml; 1.81E+01 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : -1.780

Solubility : 3.13E+00 mg/ml; 1.65E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 80.134

BBB permeant : -0.186

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) : -2.736

Druglikeness

Bioavailability Score : 0.550

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