IMPPAT Phytochemical information: 
Sodium pangamate
Sodium pangamate
Summary

SMILES: O[C@@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)COC(=O)CN(C)C.[Na+]
InChI: InChI=1S/C10H19NO8.Na/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18;/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18);/q;+1/p-1/t5-,7-,8+,9-;/m1./s1
InChIKey: MKVDFFROCUECAJ-CKDSBIORSA-M
DeepSMILES: O[C@@H][C@H][C@@H][C@H]C=O)[O-]))O))O))O))COC=O)CNC)C.[Na+]
Functional groups: CO; CC(=O)[O-]; COC(C)=O; CN(C)C; [Na+]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Carboxylic acids and derivatives
ClassyFire Subclass: Amino acids, peptides, and analogues
Synonymous chemical names:
pangamic acid
External chemical identifiers:
CID:CID_45934202; FDASRS:7M7487Z3L6
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Sodium pangamate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 303.24
Log P RDKit -7.71
Topological polar surface area (Å2) RDKit 150.59
Number of hydrogen bond acceptors RDKit 9
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 20
Number of heteroatoms RDKit 10
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 4
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 9
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
Sodium pangamate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 1
Ghose rule RDKit Failed
Veber rule RDKit Bad
Egan rule RDKit Bad
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.25
Sodium pangamate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Highly soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -11.70
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes