Phytochemical Database for Neurological Disease

Phytochemical Name : (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate

Pubchem CID : 6991977

Molecular formula: C7H15N3O3

Molecular weight : 189.210

Canonical SMILES : C(CCNC(=O)N)CC(C(=O)[O-])[NH3+]

Synonymes : (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate|L-homocitrulline zwitterion|CHEBI:58148

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H15N3O3

Molecular weight (g/mol) : 189.210

Num. heavy atoms : 13

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.710

Num. rotatable bonds : 5

Num. H-bond acceptors : 3

Num. H-bond donors : 3

Molar Refractivity : 45.660

Plasma TPSA : 122.890

Lipophilicity

Log P_o/w (iLOGP) : 0.600

Log P_o/w (XLOGP3) : -2.830

Log P_o/w (WLOGP) : -2.810

Log P_o/w (MLOGP) : -4.320

Log P_o/w (SILICOS-IT) : -1.380

Consensus Log P_o/w : -2.150

Water Solubility

Log S (ESOL) : 1.230

Solubility : 3.23E+03 mg/ml; 1.71E+01 mol/l

Class : Highly soluble

Log S (Ali) : 0.800

Solubility : 1.21E+03 mg/ml; 6.38E+00 mol/l

Class : Highly soluble

Log S (SILICOS-IT) : -0.210

Solubility : 1.17E+02 mg/ml; 6.21E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 33.607

BBB permeant : -0.448

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 : Organic acids and derivatives

Class : Carboxylic acids and derivatives

Subclass : Amino acids, peptides, and analogues

Parent Level 1 : Amino acids and derivatives