IMPPAT Phytochemical information: 
Calcium dihydrogen dimalate
Calcium dihydrogen dimalate
Summary

SMILES: OC(=O)CC(C(=O)[O-])O.OC(=O)CC(C(=O)[O-])O.[Ca+2]
InChI: InChI=1S/2C4H6O5.Ca/c2*5-2(4(8)9)1-3(6)7;/h2*2,5H,1H2,(H,6,7)(H,8,9);/q;;+2/p-2
InChIKey: NVGFAQTYFPBKGP-UHFFFAOYSA-L
DeepSMILES: OC=O)CCC=O)[O-]))O.OC=O)CCC=O)[O-]))O.[Ca+2]
Functional groups: CC(=O)O; CC(=O)[O-]; CO; [Ca+2]
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic acids and derivatives
ClassyFire Class: Hydroxy acids and derivatives
ClassyFire Subclass: Beta hydroxy acids and derivatives
Synonymous chemical names:
calcium malate
External chemical identifiers:
CID:CID_165340; FDASRS:60BPR5N52W; SureChEMBL:SCHEMBL1577943
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Calcium dihydrogen dimalate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 306.24
Log P RDKit -5.24
Topological polar surface area (Å2) RDKit 195.32
Number of hydrogen bond acceptors RDKit 8
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 19
Number of heteroatoms RDKit 11
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.5
Number of rotatable bonds RDKit 6
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
Calcium dihydrogen dimalate
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 Good
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 0.34
Calcium dihydrogen dimalate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
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 -10.01
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