IMPPAT Phytochemical information: 
Valeric acid
Valeric acid
Summary

SMILES: CCCCC(=O)O
InChI: InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKey: NQPDZGIKBAWPEJ-UHFFFAOYSA-N
DeepSMILES: CCCCC=O)O
Functional groups: CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty acids and conjugates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty Acids and Conjugates
NP Classifier Class: Branched fatty acids|Unsaturated fatty acids
Synonymous chemical names:
valeric acid, valeric acid, pentanoic acid, n-valeric acid
External chemical identifiers:
CID:CID_7991; ChEMBL:CHEMBL268736; ChEBI:CHEBI:17418; ZINC:ZINC000031500905; FDASRS:GZK92PJM7B; SureChEMBL:SCHEMBL5886; MolPort-001-780-113
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Valeric acid
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 102.13
Log P RDKit 1.26
Topological polar surface area (Å2) RDKit 37.3
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 1
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 0.8
Number of rotatable bonds RDKit 3
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
Valeric acid
Drug-likeness
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 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.582072
Valeric acid
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.94
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 No
Valeric acid
Phytochemical - Human target proteins supported by experimental evidence associations
Human target proteins supported by experimental evidence
IMPPAT target identifierGene identifierHGNC symbolEntrez Gene identifierSource
TAR_EXP_000004ENSG00000094631HDAC610013ChEMBL
TAR_EXP_001928ENSG00000068024HDAC49759ChEMBL
TAR_EXP_001926ENSG00000048052HDAC99734ChEMBL
TAR_EXP_001831ENSG00000171720HDAC38841ChEMBL
TAR_EXP_001726ENSG00000163517HDAC1179885ChEMBL
TAR_EXP_001222ENSG00000147099HDAC855869ChEMBL
TAR_EXP_001075ENSG00000061273HDAC751564ChEMBL
TAR_EXP_000685ENSG00000196591HDAC23066ChEMBL
TAR_EXP_000684ENSG00000116478HDAC13065ChEMBL
TAR_EXP_000614ENSG00000087460GNAS2778NPASS
TAR_EXP_001761ENSG00000100429HDAC1083933ChEMBL, NPASS
TAR_EXP_000005ENSG00000108840HDAC510014ChEMBL