IMPPAT Phytochemical information: 
Pantothenic acid
Pantothenic acid
Summary

SMILES: OCC([C@H](C(=O)NCCC(=O)O)O)(C)C
InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
InChIKey: GHOKWGTUZJEAQD-ZETCQYMHSA-N
DeepSMILES: OCC[C@H]C=O)NCCC=O)O))))))O))C)C
Functional groups: CC(=O)O; CNC(C)=O; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Amino acids and Peptides
NP Classifier Superclass: Small peptides
NP Classifier Class: Dipeptides
Synonymous chemical names:
pantothenic acid, pantothenic acids, pantothenic-acid, vitamin b5
External chemical identifiers:
CID:6613; ChEMBL:CHEMBL1594; ChEBI:46905; ZINC:ZINC000005356910; FDASRS:19F5HK2737; SureChEMBL:SCHEMBL5436; MolPort-006-110-266
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Pantothenic acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 219.24
Log P RDKit -1.04
Topological polar surface area (Å2) RDKit 106.86
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 9
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 1
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.11
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.78
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
Pantothenic acid
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.4561
Pantothenic acid
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.4
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 0.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Pantothenic acid
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000239231PANK3963
ENSP00000302108PANK1990
ENSP00000310208SLC5A6960
ENSP00000313377PANK2975
ENSP00000322276VNN2968
ENSP00000343190PPCDC706
ENSP00000356905VNN1978
ENSP00000361642PPCS703
ENSP00000367727PANK4961
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.