General
Preferred name
Isocaproic acid
Synonyms
4-Methylpentanoic acid ()
4-Methylvaleric acid ()
Isocaproic acid, Isohexanoic acid, Isobutylacetic acid, Isobutylacetate, Isohexanoate, Isocaproate, 4-Methylpentanoate, 4-Methylpentanoic acid ()
4-Methylpentanoic Acid-d12 ()
P&D ID
PD006577
CAS
1331-16-4
646-07-1
116287-57-1
Tags
drug candidate
natural product
available
Drug Status
experimental
Probe control
Probe control not defined
Orthogonal probes
0
No orthogonal probes found
Similar probes
0
No structurally similar probes found
Structure
P&D probe-likeness score
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
[[ p.pathway_name ]]
[[ compound.targets[tid].gene_name ]]
Compound Sets
4
Cayman Chemical Bioactives
DrugBank
MedChem Express Bioactive Compound Library
Selleckchem Bioactive Compound Library
[[ a.name ]]
[[ ligand_id ]]
free of charge
External IDs
32
Properties
(calculated by RDKit )
Molecular Weight
116.08
Hydrogen Bond Acceptors
1
Hydrogen Bond Donors
1
Rotatable Bonds
3
Ring Count
0
Aromatic Ring Count
0
cLogP
1.51
TPSA
37.3
Fraction CSP3
0.83
Chiral centers
0.0
Largest ring
0.0
QED
0.61
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Source data
