Phytochemical Database for Neurological Disease

Phytochemical Name : (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate

Pubchem CID : 6604261

Molecular formula: C7H13NO3

Molecular weight : 159.180

Canonical SMILES : C[N+]1(CC(CC1C(=O)[O-])O)C

Synonymes : CHEMBL1373466|STL564936|AKOS037623229|NCGC00016477-01|CAS-515-25-3|(2R,4S)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H13NO3

Molecular weight (g/mol) : 159.180

Num. heavy atoms : 11

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.860

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 42.510

Plasma TPSA : 60.360

Lipophilicity

Log P_o/w (iLOGP) : -2.070

Log P_o/w (XLOGP3) : -0.580

Log P_o/w (WLOGP) : -2.430

Log P_o/w (MLOGP) : -4.180

Log P_o/w (SILICOS-IT) : -3.280

Consensus Log P_o/w : -2.510

Water Solubility

Log S (ESOL) : -0.400

Solubility : 6.40E+01 mg/ml; 4.02E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.220

Solubility : 9.66E+01 mg/ml; 6.07E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.140

Solubility : 1.14E+02 mg/ml; 7.16E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.910

BBB permeant : -0.272

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) : -2.777

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