BUTANOIC ACID
ID: CHEMBL14227
Name: BUTANOIC ACID
Max Phase:
Phase 2
Learn more
Molecular Formula: C4H8O2
Molecular Weight: 88.11
Molecule Type: Small molecule
Synonyms and Trade Names:
BUTANOIC ACID
BUTYRATE
BUTYRIC ACID
BUTYRICUM ACIDUM
FEMA NO. 2221
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Alternative forms of compound CHEMBL14227
5
Showing 1-1
out of 1 records
| # | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|---|---|---|---|---|---|
| 1. |
Colitis, Ulcerative
|
ulcerative colitis
| 1 |
Showing 1-1
out of 1 records
Bioactivity Summary
Total
109
Activity
IC50
Inhibition
LogP
mortality
Ki
EC50
Decrease
ED50
Erythroid induction
I50
LD100
LD50
LDLO
Log PNalk
Protein interaction energy
Ratio pKi
Assay Summary
Total
105
F - Functional
B - Binding
P - Physicochemical
A - ADME
T - Toxicity
Target Summary
Total
35
N/A
Epigenetic regulator
Enzyme
Transporter
Membrane receptor
Unclassified protein
Histogram Settings
|
Total
29
Journal:
J Med Chem
J Agric Food Chem
Bioorg Med Chem Lett
N/A
J Nat Prod
J Pharm Pharmacol
Annu Rev Pharmacol Toxicol
J Biol Chem
Bioorg Med Chem
Eur J Med Chem
Nat Chem Biol
ACS Med Chem Lett
The table below displays ChEMBL targets which are predicted to interact with BUTANOIC ACID (CHEMBL14227). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not BUTANOIC ACID (CHEMBL14227) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
| Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
|---|---|---|---|---|---|
| CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
| CHEMBL2725 | Beta-lactamase | empty | inactive | both | 6 |
| CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
| CHEMBL1947 | Thyroid hormone receptor beta-1 | inactive | inactive | inactive | 7 |
| CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
88.11
Molecular Weight (Monoisotopic):
88.0524
AlogP:
0.87
#Rotatable Bonds:
2
Polar Surface Area:
37.30
Molecular Species:
ACID
HBA:
1
HBD:
1
#RO5 Violations:
0
HBA (Lipinski):
2
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
0
CX Acidic pKa:
4.91
CX Basic pKa:
--
CX LogP:
0.92
CX LogD:
-1.53
Aromatic Rings:
0
Heavy Atoms:
6
QED Weighted:
0.54
Np Likeness Score:
0.48
UniChem Connectivity Layer Cross References for
CHEMBL14227
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
| Match | Identical Component | S | I | P |
|---|---|---|---|---|
| CHEMBL14227 | ||||
| DB03568 | ||||
| BUA | ||||
| 1059 | ||||
| C00246 |
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