Phytochemical Database for Neurological Disease

Phytochemical Name : Glycyrrhizic Acid Monoammonium Salt

Pubchem CID : 44630310

Molecular formula: C42H65NO16

Molecular weight : 840.000

Canonical SMILES : CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)[O-])O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.[NH4+]

Synonymes : Glycyrrhizic Acid Monoammonium Salt|Monoammonium glycyrrhizinate|53956-04-0|Glycyrrhizin Monoammonium Salt|G0151

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C42H65NO16

Molecular weight (g/mol) : 840.000

Num. heavy atoms : 59

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.860

Num. rotatable bonds : 6

Num. H-bond acceptors : 16

Num. H-bond donors : 8

Molar Refractivity : 206.880

Plasma TPSA : 269.870

Lipophilicity

Log P_o/w (iLOGP) : 0.000

Log P_o/w (XLOGP3) : -0.210

Log P_o/w (WLOGP) : 1.290

Log P_o/w (MLOGP) : -4.390

Log P_o/w (SILICOS-IT) : 0.520

Consensus Log P_o/w : -0.560

Water Solubility

Log S (ESOL) : -4.450

Solubility : 2.96E-02 mg/ml; 3.52E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.000

Solubility : 8.39E-03 mg/ml; 9.99E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -1.390

Solubility : 3.45E+01 mg/ml; 4.10E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 0.000

BBB permeant : -1.255

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

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 : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Terpene glycosides

Parent Level 1 : Triterpene glycosides