IMPPAT Phytochemical information: 
Calcium pantothenate
Calcium pantothenate
Summary

SMILES: OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.OCC([C@H](C(=O)NCCC(=O)[O-])O)(C)C.[Ca+2]
InChI: InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1
InChIKey: FAPWYRCQGJNNSJ-UBKPKTQASA-L
DeepSMILES: OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.OCC[C@H]C=O)NCCC=O)[O-]))))))O))C)C.[Ca+2]
Functional groups: CO; CNC(C)=O; CC(=O)[O-]; [Ca+2]
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:
calcium pantothenate
External chemical identifiers:
CID:CID_443753; ChEMBL:CHEMBL1901349; ChEBI:CHEBI:31345; FDASRS:568ET80C3D; SureChEMBL:SCHEMBL34427; MolPort-035-758-525
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Calcium pantothenate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 476.54
Log P RDKit -5.14
Topological polar surface area (Å2) RDKit 219.38
Number of hydrogen bond acceptors RDKit 10
Number of hydrogen bond donors RDKit 6
Number of carbon atoms RDKit 18
Number of heavy atoms RDKit 31
Number of heteroatoms RDKit 13
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 14
Shape complexity RDKit 0.78
Number of rotatable bonds RDKit 12
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 pantothenate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.147034
Calcium pantothenate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.17
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -10.73
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